4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one

C16H24N2O3 — CID 63905225

IUPAC4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one
SMILESCOc1ccc(C(C)NC2CCCNC(=O)C2)cc1OC
InChIInChI=1S/C16H24N2O3/c1-11(18-13-5-4-8-17-16(19)10-13)12-6-7-14(20-2)15(9-12)21-3/h6-7,9,11,13,18H,4-5,8,10H2,1-3H3,(H,17,19)
InChIKeyHPTVEWTZFMAVSO-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.02
Rot. Bonds5

About 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one

4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one (PubChem CID 63905225) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one
PubChem CID63905225
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one
SMILESCOc1ccc(C(C)NC2CCCNC(=O)C2)cc1OC
InChIInChI=1S/C16H24N2O3/c1-11(18-13-5-4-8-17-16(19)10-13)12-6-7-14(20-2)15(9-12)21-3/h6-7,9,11,13,18H,4-5,8,10H2,1-3H3,(H,17,19)
InChIKeyHPTVEWTZFMAVSO-UHFFFAOYSA-N
XLogP2.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one
CID 81373400
4-[1-(3-bromophenyl)ethylamino]azepan-2-one
CID 63903898
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43317684
1-N-[1-(3,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-diamine
CID 79459154
4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one
CID 81409038
(3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one
CID 97231099
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 80706040
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine
CID 43194983
N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 61166375
N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119287478
methyl 2-[(2-oxoazepan-4-yl)amino]-2-phenylacetate
CID 63887290
4-(2-methylpentan-3-ylamino)azepan-2-one
CID 63902955

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one?
The IUPAC name of 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one (CID 63905225) is 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one.
What is the SMILES notation for 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one?
The canonical SMILES for 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one is COc1ccc(C(C)NC2CCCNC(=O)C2)cc1OC.
What is the InChIKey of 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one?
The InChIKey is HPTVEWTZFMAVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(18-13-5-4-8-17-16(19)10-13)12-6-7-14(20-2)15(9-12)21-3/h6-7,9,11,13,18H,4-5,8,10H2,1-3H3,(H,17,19).
What are the key properties of 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one?
4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one has a molecular weight of 292.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one is sourced from PubChem (CID 63905225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).