1-Piperazinepropanamide, N-(4-acetylphenyl)-4-(2-pyridinyl)-, hydrochloride, hydrate (2:4:1)

CAS Number: 104373-61-7

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CC(c(cc1)ccc1NC(CCN(CC1)CCN1c1ncccc1)=O)=O.CC(c(cc1)ccc1NC(CCN(CC1)CCN1c1ncccc1)=O)=O.O.Cl.Cl.Cl.Cl

Molecule Information

Mutagenic: high Tumorigenic: none Irritant: none

Formula

HCl.HCl.HCl.HCl.C20H24N4O2.C20H24N4O2.H2O

Molecular Weight

352.437

Drug-likeness

7.6467

CAS

104373-61-7

InChI key

QVLOTYXAYCDFTN-UHFFFAOYSA-N

SMILES

CC(c(cc1)ccc1NC(CCN(CC1)CCN1c1ncccc1)=O)=O.CC(c(cc1)ccc1NC(CCN(CC1)CCN1c1ncccc1)=O)=O.O.Cl.Cl.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	104373-61-7
Molecule Name	1-Piperazinepropanamide, N-(4-acetylphenyl)-4-(2-pyridinyl)-, hydrochloride, hydrate (2:4:1)
Molecular Formula	HCl.HCl.HCl.HCl.C20H24N4O2.C20H24N4O2.H2O
SMILES	CC(c(cc1)ccc1NC(CCN(CC1)CCN1c1ncccc1)=O)=O.CC(c(cc1)ccc1NC(CCN(CC1)CCN1c1ncccc1)=O)=O.O.Cl.Cl.Cl.Cl
InChI	InChI=1S/2C20H24N4O2.4ClH.H2O/c21-16(25)17-5-7-18(8-6-17)22-20(26)9-11-23-12-14-24(15-13-23)19-4-2-3-10-21-19;;;;;/h22-8,10H,9,11-15H2,1H3,(H,22,26);4*1H;1H2
InChI Key	QVLOTYXAYCDFTN-UHFFFAOYSA-N
CanonicalSyTyLFy	34d174c6c9231742
TotalMolweight	868.732
Molecular Weight	352.437
MonoisotopicMass	352.189926
CLogP	1.9065
CLogS	-3.179
H Acceptors	6
H Donors	1
TotalSurfaceArea	280.66
Relative PSA	0.19814
PolarSurfaceArea	65.54
Drug-likeness	7.6467
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.69231
Molecula Flexibility	0.51121
Molecular Complexity	0.70697
Fragments	7
Non HAtoms	26
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	4
Amides	1
Amines	1
AlkylAmines	1
Aromatic Nitrogens	1
BasicNitrogens	2

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Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647	ChemrytIQ