3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one

C20H24ClN3O — CID 11371753

IUPAC3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(NCc2ccccc2Cl)cc1
InChIInChI=1S/C20H24ClN3O/c21-18-6-2-1-5-16(18)14-23-17-10-8-15(9-11-17)13-24-19-7-3-4-12-22-20(19)25/h1-2,5-6,8-11,19,23-24H,3-4,7,12-14H2,(H,22,25)
InChIKeyQKUMHMDYZVLQSL-UHFFFAOYSA-N
MW357.89 g/mol
LogP3.71
Rot. Bonds6

About 3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one

3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one (PubChem CID 11371753) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one
PubChem CID11371753
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(NCc2ccccc2Cl)cc1
InChIInChI=1S/C20H24ClN3O/c21-18-6-2-1-5-16(18)14-23-17-10-8-15(9-11-17)13-24-19-7-3-4-12-22-20(19)25/h1-2,5-6,8-11,19,23-24H,3-4,7,12-14H2,(H,22,25)
InChIKeyQKUMHMDYZVLQSL-UHFFFAOYSA-N
XLogP3.71
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
3-[(2,3-dichlorophenyl)methylamino]piperidin-2-one
CID 62094465
3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
CID 55086968
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
3-[(2-ethylphenyl)methylamino]piperidin-2-one
CID 62392646
3-[(2-aminophenyl)methylamino]piperidin-2-one
CID 66417485
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one
CID 11267874
3-[(4-butoxyphenyl)methylamino]azepan-2-one
CID 43687950
(3S)-3-[[4-(trifluoromethoxy)phenyl]methylamino]azepan-2-one
CID 93043985
3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one
CID 43782037
3-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]pyrrolidin-2-one
CID 54212623

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one?
The IUPAC name of 3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one (CID 11371753) is 3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one is O=C1NCCCCC1NCc1ccc(NCc2ccccc2Cl)cc1.
What is the InChIKey of 3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one?
The InChIKey is QKUMHMDYZVLQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c21-18-6-2-1-5-16(18)14-23-17-10-8-15(9-11-17)13-24-19-7-3-4-12-22-20(19)25/h1-2,5-6,8-11,19,23-24H,3-4,7,12-14H2,(H,22,25).
What are the key properties of 3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one?
3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one has a molecular weight of 357.89 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one is sourced from PubChem (CID 11371753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).