1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide

C31H39N3O3 — CID 46356879

IUPAC1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCc2ccccc2)(N(CCC2=CCCCC2)C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C31H39N3O3/c1-24-13-15-28(16-14-24)29(36)34(20-17-26-9-5-3-6-10-26)31(18-21-33(22-19-31)25(2)35)30(37)32-23-27-11-7-4-8-12-27/h4,7-9,11-16H,3,5-6,10,17-23H2,1-2H3,(H,32,37)
InChIKeyZKKUDTSTTKDDCM-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.03
Rot. Bonds8

About 1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide

1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide (PubChem CID 46356879) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide
PubChem CID46356879
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCc2ccccc2)(N(CCC2=CCCCC2)C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C31H39N3O3/c1-24-13-15-28(16-14-24)29(36)34(20-17-26-9-5-3-6-10-26)31(18-21-33(22-19-31)25(2)35)30(37)32-23-27-11-7-4-8-12-27/h4,7-9,11-16H,3,5-6,10,17-23H2,1-2H3,(H,32,37)
InChIKeyZKKUDTSTTKDDCM-UHFFFAOYSA-N
XLogP5.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-benzyl-4-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide
CID 22580555
1-acetyl-N-benzyl-4-[(4-methoxybenzoyl)-[(4-methylphenyl)methyl]amino]piperidine-4-carboxamide
CID 46356908
1-acetyl-N-benzyl-4-[(3-fluorophenyl)methyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide
CID 46356893
1-acetyl-N-benzyl-4-[(4-methoxybenzoyl)-[(3-methoxyphenyl)methyl]amino]piperidine-4-carboxamide
CID 46356914
N-benzyl-3-methyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 53117158
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886
4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid
CID 122015864
N'-benzyl-N-[2-(cyclohexen-1-yl)ethyl]propanediamide
CID 108942883
N-[2-(cyclohexen-1-yl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methylbenzamide
CID 23972636
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]benzamide
CID 113053040
N-benzyl-3-[2-(cyclohexen-1-yl)ethylamino]propanamide
CID 109014814
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113073116

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide (CID 46356879) is 1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NCc2ccccc2)(N(CCC2=CCCCC2)C(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide?
The InChIKey is ZKKUDTSTTKDDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-24-13-15-28(16-14-24)29(36)34(20-17-26-9-5-3-6-10-26)31(18-21-33(22-19-31)25(2)35)30(37)32-23-27-11-7-4-8-12-27/h4,7-9,11-16H,3,5-6,10,17-23H2,1-2H3,(H,32,37).
What are the key properties of 1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide?
1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide has a molecular weight of 501.67 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-benzyl-4-[2-(cyclohexen-1-yl)ethyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide is sourced from PubChem (CID 46356879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).