3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide

C17H24N2O3 — CID 108947043

IUPAC3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCOc1ccc(CNC(=O)CC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O3/c1-22-15-8-6-14(7-9-15)13-18-16(20)12-17(21)19-10-4-2-3-5-11-19/h6-9H,2-5,10-13H2,1H3,(H,18,20)
InChIKeyRCMXUCOKBKACGN-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.10
Rot. Bonds5

About 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide

3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide (PubChem CID 108947043) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
PubChem CID108947043
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCOc1ccc(CNC(=O)CC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O3/c1-22-15-8-6-14(7-9-15)13-18-16(20)12-17(21)19-10-4-2-3-5-11-19/h6-9H,2-5,10-13H2,1H3,(H,18,20)
InChIKeyRCMXUCOKBKACGN-UHFFFAOYSA-N
XLogP2.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide 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

N-[(4-methoxyphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941955
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylamino]ethanone
CID 28575460
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
2-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 110712460
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583381
N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944346
N-[(4-methoxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145605
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740
cyclooctyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9265502
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372
(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196
N-[(4-methoxyphenyl)methyl]-N'-propan-2-ylpropanediamide
CID 108940806

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The IUPAC name of 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide (CID 108947043) is 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide is COc1ccc(CNC(=O)CC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The InChIKey is RCMXUCOKBKACGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-22-15-8-6-14(7-9-15)13-18-16(20)12-17(21)19-10-4-2-3-5-11-19/h6-9H,2-5,10-13H2,1H3,(H,18,20).
What are the key properties of 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide has a molecular weight of 304.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide is sourced from PubChem (CID 108947043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).