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898788 74 4 | Cheminformatics

Chemical : (2,5-Dimethylphenyl){3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone

Casrn : 898788-74-4

MolName : (2,5-Dimethylphenyl){3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone

MolecularFormula : C21H26N2O

Smiles : Cc1cc(C(c2cc(CN3CCN(C)CC3)ccc2)=O)c(C)cc1

InChI : InChI=1S/C21H26N2O/c1-16-7-8-17(2)20(13-16)21(24)19-6-4-5-18(14-19)15-23-11-9-22(3)10-12-23/h4-8,13-14H,9-12,15H2,1-3H3

InChIK : MNUBMNSIWHPROC-UHFFFAOYSA-N

CanonicalSyTyLFy : f9b774428fb900b

TotalMolweight : 322.45

Molweight : 322.45

MonoisotopicMass : 322.204513

CLogP : 3.1787

CLogS : -3.487

H Acceptors : 3

TotalSurfaceArea : 263.45

Relative PSA : 0.076447

PolarSurfaceArea : 23.55

Druglikeness : 8.1535

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58333

Molecula Flexibility : 0.52591

Molecular Complexity : 0.71675

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Symmetricatoms : 2

Amines : 2

AlkylAmines : 2

BasicNitrogens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100-63-0highhighnoneC6H8N2108.144-4.3224
100017-22-9highhighhighC5H8O2100.117-8.1063
100009-23-2nonenonehighC17H22226.362-9.7346
100020-94-8highnonelowC12H17OCl212.719-11.962
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-28-7highlowlowC7H4N2O3164.12-21.552
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-68-5nonenonenoneC7H8S124.207-1.735
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-99-2nonenonelowC12H27Al198.328-22.009
100-76-5nonenonehighC7H13N111.1873.5517
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000269-65-7nonenonenoneC12H19N3205.3040.25629
017257-81-7nonenonenoneC6H10O2114.1430.9106
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-10-7nonehighhighC9H11NO149.192-1.8715
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-65-2highnonenoneC6H7NO109.128-1.548
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-40-3nonenonehighC8H12108.183-9.1684
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100033-59-8nonenonenoneC8H16N2140.2290.9406
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-79-8nonelownoneC6H12O3132.158-9.8672
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-81-2nonenonenoneC8H11N121.182-2.1005
100-86-7nonenonenoneC10H14O150.22-2.4187
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-75-4highhighhighC5H10N2O114.147-0.86877
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-53-8nonehighhighC7H8S124.207-6.3177
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100-83-4highnonelowC7H6O2122.123-4.1407
1000-86-8nonenonenoneC7H1296.1723-10.397
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083