N-{1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl}-N-(2-fluorophenyl)-2-methoxyacetamide--hydrogen chloride (1/1)

CAS Number: 117268-95-8

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CCN1N=NN(CCN(CC2)C[C@@H](C)[C@H]2N(C(COC)=O)c(cccc2)c2F)C1=O.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.C20H29N6O3F

Molecular Weight

420.487

Drug-likeness

3.3762

CAS

117268-95-8

InChI key

VHXNDLUDRKRBCQ-KALLACGZSA-N

SMILES

CCN1N=NN(CCN(CC2)C[C@@H](C)[C@H]2N(C(COC)=O)c(cccc2)c2F)C1=O.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	117268-95-8
Molecule Name	N-{1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl}-N-(2-fluorophenyl)-2-methoxyacetamide--hydrogen chloride (1/1)
Molecular Formula	HCl.C20H29N6O3F
SMILES	CCN1N=NN(CCN(CC2)C[C@@H](C)[C@H]2N(C(COC)=O)c(cccc2)c2F)C1=O.Cl
InChI	InChI=1S/C20H29FN6O3.ClH/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21;/h5-8,15,17H,4,9-14H2,1-3H3;1H/t15-,17+;/m1./s1
InChI Key	VHXNDLUDRKRBCQ-KALLACGZSA-N
CanonicalSyTyLFy	3c2c63be705781dd
TotalMolweight	456.948
Molecular Weight	420.487
MonoisotopicMass	420.228517
CLogP	1.7391
CLogS	-2.412
H Acceptors	9
TotalSurfaceArea	320.43
Relative PSA	0.22876
PolarSurfaceArea	81.05
Drug-likeness	3.3762
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.53333
Molecula Flexibility	0.55499
Molecular Complexity	0.83766
Fragments	2
Non HAtoms	30
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	2
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	14
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
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100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
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100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157	ChemrytIQ
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100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
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10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
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