4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one

C14H19ClN2O2 — CID 63903695

IUPAC4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one
SMILESCOc1cc(Cl)c(C)cc1NC1CCCNC(=O)C1
InChIInChI=1S/C14H19ClN2O2/c1-9-6-12(13(19-2)8-11(9)15)17-10-4-3-5-16-14(18)7-10/h6,8,10,17H,3-5,7H2,1-2H3,(H,16,18)
InChIKeyYIODSQJGKCZQDH-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.74
Rot. Bonds3

About 4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one

4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one (PubChem CID 63903695) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one.

Molecular Properties

Compound Name4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one
PubChem CID63903695
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one
SMILESCOc1cc(Cl)c(C)cc1NC1CCCNC(=O)C1
InChIInChI=1S/C14H19ClN2O2/c1-9-6-12(13(19-2)8-11(9)15)17-10-4-3-5-16-14(18)7-10/h6,8,10,17H,3-5,7H2,1-2H3,(H,16,18)
InChIKeyYIODSQJGKCZQDH-UHFFFAOYSA-N
XLogP2.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445818
4-chloro-N-cyclopentyl-2-methoxy-5-methylaniline
CID 30050493
N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78982076
4-chloro-N-(4-ethylcyclohexyl)-2-methoxy-5-methylaniline
CID 29287778
4-chloro-N-(2,6-dimethylcyclohexyl)-2-methoxy-5-methylaniline
CID 43106401
3-(5-chloro-2-methoxy-4-methylanilino)piperidine-2,6-dione;ethane
CID 170953480
N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106657991
4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline
CID 43632094
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propanamide;hydroiodide
CID 111630097
4-chloro-2,5-dimethoxy-N-(3-methylcyclohexyl)aniline
CID 43096450
4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-2-one
CID 117005147
4-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)benzenesulfonamide
CID 60641377

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one?
The IUPAC name of 4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one (CID 63903695) is 4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one.
What is the SMILES notation for 4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one?
The canonical SMILES for 4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one is COc1cc(Cl)c(C)cc1NC1CCCNC(=O)C1.
What is the InChIKey of 4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one?
The InChIKey is YIODSQJGKCZQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-9-6-12(13(19-2)8-11(9)15)17-10-4-3-5-16-14(18)7-10/h6,8,10,17H,3-5,7H2,1-2H3,(H,16,18).
What are the key properties of 4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one?
4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one has a molecular weight of 282.77 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one is sourced from PubChem (CID 63903695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).