3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one

C18H17ClN2O — CID 18524471

IUPAC3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one
SMILESCc1cc2cc(CNCc3ccccc3)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C18H17ClN2O/c1-12-7-14-8-15(18(22)21-17(14)9-16(12)19)11-20-10-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,21,22)
InChIKeyXAGMXIAJUDODSO-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.78
Rot. Bonds4

About 3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one

3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one (PubChem CID 18524471) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one
PubChem CID18524471
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one
SMILESCc1cc2cc(CNCc3ccccc3)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C18H17ClN2O/c1-12-7-14-8-15(18(22)21-17(14)9-16(12)19)11-20-10-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,21,22)
InChIKeyXAGMXIAJUDODSO-UHFFFAOYSA-N
XLogP3.78
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(benzylamino)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 864730
3-(ethylaminomethyl)-6,7-dimethyl-1H-quinolin-2-one
CID 23009284
1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1174884
N-benzyl-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331627
3-[[[4-(diethylaminomethyl)phenyl]methylamino]methyl]-1H-quinolin-2-one
CID 119136099
1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136903
3-[[(4-chlorophenyl)methylamino]methyl]-6-methoxy-1H-quinolin-2-one
CID 18525193
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
CID 1462381
N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea
CID 1462434
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171895
1-benzyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea
CID 110415585

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one (CID 18524471) is 3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one is Cc1cc2cc(CNCc3ccccc3)c(=O)[nH]c2cc1Cl.
What is the InChIKey of 3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one?
The InChIKey is XAGMXIAJUDODSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-12-7-14-8-15(18(22)21-17(14)9-16(12)19)11-20-10-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,21,22).
What are the key properties of 3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one?
3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one has a molecular weight of 312.80 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 18524471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).