N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide

C20H32N2O3 — CID 92675634

IUPACN-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCCCN2CCCCCC2)cc1OC
InChIInChI=1S/C20H32N2O3/c1-24-18-10-8-17(16-19(18)25-2)9-11-20(23)21-12-7-15-22-13-5-3-4-6-14-22/h8,10,16H,3-7,9,11-15H2,1-2H3,(H,21,23)
InChIKeyDYXVVTLBSALVPT-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.02
Rot. Bonds9

About N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide

N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide (PubChem CID 92675634) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide
PubChem CID92675634
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCCCN2CCCCCC2)cc1OC
InChIInChI=1S/C20H32N2O3/c1-24-18-10-8-17(16-19(18)25-2)9-11-20(23)21-12-7-15-22-13-5-3-4-6-14-22/h8,10,16H,3-7,9,11-15H2,1-2H3,(H,21,23)
InChIKeyDYXVVTLBSALVPT-UHFFFAOYSA-N
XLogP3.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-diethoxyphenyl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 99958476
N-[3-(azepan-1-yl)propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 100689280
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 39963411
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538969
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
3-(4-methoxyphenyl)-N-[3-[4-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
CID 4085805
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
2-(4-acetyl-2-methoxyphenoxy)-N-(3-piperidin-1-ylpropyl)acetamide
CID 30540651
4-(3,4-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]butanamide
CID 110625284
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809637

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide (CID 92675634) is N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide is COc1ccc(CCC(=O)NCCCN2CCCCCC2)cc1OC.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is DYXVVTLBSALVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-24-18-10-8-17(16-19(18)25-2)9-11-20(23)21-12-7-15-22-13-5-3-4-6-14-22/h8,10,16H,3-7,9,11-15H2,1-2H3,(H,21,23).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide?
N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 348.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 92675634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).