3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide

C20H31N3O2 — CID 78778209

IUPAC3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide
SMILESCC(=O)NC(CC(=O)NCCCN1CCCCCC1)c1ccccc1
InChIInChI=1S/C20H31N3O2/c1-17(24)22-19(18-10-5-4-6-11-18)16-20(25)21-12-9-15-23-13-7-2-3-8-14-23/h4-6,10-11,19H,2-3,7-9,12-16H2,1H3,(H,21,25)(H,22,24)
InChIKeyAXKPZUWALAEBEA-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.64
Rot. Bonds8

About 3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide

3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide (PubChem CID 78778209) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide
PubChem CID78778209
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide
SMILESCC(=O)NC(CC(=O)NCCCN1CCCCCC1)c1ccccc1
InChIInChI=1S/C20H31N3O2/c1-17(24)22-19(18-10-5-4-6-11-18)16-20(25)21-12-9-15-23-13-7-2-3-8-14-23/h4-6,10-11,19H,2-3,7-9,12-16H2,1H3,(H,21,25)(H,22,24)
InChIKeyAXKPZUWALAEBEA-UHFFFAOYSA-N
XLogP2.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-phenyl-N-(5-piperidin-1-ylpentyl)propanamide
CID 119953878
3-acetamido-3-(4-chlorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide
CID 55717805
3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 55618227
2-chloro-N-[3-[4-(3-methylpiperidin-1-yl)butylamino]-3-oxo-1-phenylpropyl]benzamide
CID 60516198
3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid
CID 53215587
3-acetamido-3-(2-ethoxyphenyl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119392017
3-amino-3-phenyl-N-(2-piperidin-1-ylethyl)propanamide;dihydrochloride
CID 119952838
N-[3-(azepan-1-yl)propyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56510564
1-[2-(1-phenylethylamino)ethyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143176399
3-acetamido-N-[(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)methyl]-3-phenylpropanamide
CID 75392325
3-acetamido-3-(4-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 46564601
3-phenyl-N-(3-piperazin-1-ylpropyl)pentanamide
CID 119394066

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide?
The IUPAC name of 3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide (CID 78778209) is 3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide.
What is the SMILES notation for 3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide?
The canonical SMILES for 3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide is CC(=O)NC(CC(=O)NCCCN1CCCCCC1)c1ccccc1.
What is the InChIKey of 3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide?
The InChIKey is AXKPZUWALAEBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-17(24)22-19(18-10-5-4-6-11-18)16-20(25)21-12-9-15-23-13-7-2-3-8-14-23/h4-6,10-11,19H,2-3,7-9,12-16H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide?
3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide has a molecular weight of 345.49 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide is sourced from PubChem (CID 78778209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).