(3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide

C20H31N3O3 — CID 39966014

IUPAC(3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide
SMILESCOc1ccc(NC(=O)C[C@H](C)NCCCN2CCCCCC2=O)cc1
InChIInChI=1S/C20H31N3O3/c1-16(15-19(24)22-17-8-10-18(26-2)11-9-17)21-12-6-14-23-13-5-3-4-7-20(23)25/h8-11,16,21H,3-7,12-15H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyYCQSKRHHSYIEJC-INIZCTEOSA-N
MW361.49 g/mol
LogP2.79
Rot. Bonds9

About (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide

(3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide (PubChem CID 39966014) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide.

Molecular Properties

Compound Name(3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide
PubChem CID39966014
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide
SMILESCOc1ccc(NC(=O)C[C@H](C)NCCCN2CCCCCC2=O)cc1
InChIInChI=1S/C20H31N3O3/c1-16(15-19(24)22-17-8-10-18(26-2)11-9-17)21-12-6-14-23-13-5-3-4-7-20(23)25/h8-11,16,21H,3-7,12-15H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyYCQSKRHHSYIEJC-INIZCTEOSA-N
XLogP2.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide 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

1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
1-[3-(propan-2-ylamino)propyl]azepan-2-one
CID 60695423
2-(2,5-dimethoxyphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78822014
2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353639
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-oxopiperidin-1-yl)butanamide
CID 131949482
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 9130268
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide
CID 17463704
1-[3-(1-ethoxypropan-2-ylamino)propyl]pyrrolidin-2-one
CID 115707316
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
(3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide
CID 30124564
(3S)-3-[2-(4-methoxyphenoxy)ethylamino]-N-phenylbutanamide
CID 97019377

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide?
The IUPAC name of (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide (CID 39966014) is (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide.
What is the SMILES notation for (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide?
The canonical SMILES for (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide is COc1ccc(NC(=O)C[C@H](C)NCCCN2CCCCCC2=O)cc1.
What is the InChIKey of (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide?
The InChIKey is YCQSKRHHSYIEJC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-16(15-19(24)22-17-8-10-18(26-2)11-9-17)21-12-6-14-23-13-5-3-4-7-20(23)25/h8-11,16,21H,3-7,12-15H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide?
(3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide has a molecular weight of 361.49 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide is sourced from PubChem (CID 39966014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).