1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide

C22H33N3O3 — CID 86985211

IUPAC1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(C(=O)CC(NC(C)=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H33N3O3/c1-4-5-12-23-22(28)19-10-13-25(14-11-19)21(27)15-20(24-17(3)26)18-8-6-16(2)7-9-18/h6-9,19-20H,4-5,10-15H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyAFAVMSPMMYOIFI-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.72
Rot. Bonds8

About 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide

1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide (PubChem CID 86985211) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide
PubChem CID86985211
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(C(=O)CC(NC(C)=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H33N3O3/c1-4-5-12-23-22(28)19-10-13-25(14-11-19)21(27)15-20(24-17(3)26)18-8-6-16(2)7-9-18/h6-9,19-20H,4-5,10-15H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyAFAVMSPMMYOIFI-UHFFFAOYSA-N
XLogP2.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.72
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

N-[3-(4-hydroxypiperidin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 110883945
1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide
CID 49407372
1-[2-amino-2-(4-methylphenyl)acetyl]-N-butylpiperidine-4-carboxamide
CID 120667354
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 119546172
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 30136874
N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 42934506
N-[3-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 51195347
1-acetyl-N-[1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 6469814
2-[4-[3-acetamido-3-(4-methylphenyl)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 78805058
N-[1-(4-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 51194749
1-[2-(butan-2-ylamino)acetyl]-N-butylpiperidine-4-carboxamide
CID 60963510
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide (CID 86985211) is 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide is CCCCNC(=O)C1CCN(C(=O)CC(NC(C)=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide?
The InChIKey is AFAVMSPMMYOIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-4-5-12-23-22(28)19-10-13-25(14-11-19)21(27)15-20(24-17(3)26)18-8-6-16(2)7-9-18/h6-9,19-20H,4-5,10-15H2,1-3H3,(H,23,28)(H,24,26).
What are the key properties of 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide?
1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide is sourced from PubChem (CID 86985211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).