N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide

C29H36N2O2 — CID 92872415

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
SMILESCCc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)NCCC4=CCCCC4)c3)C2)cc1
InChIInChI=1S/C29H36N2O2/c1-2-22-13-15-24(16-14-22)29(33)31-19-7-12-27(21-31)25-10-6-11-26(20-25)28(32)30-18-17-23-8-4-3-5-9-23/h6,8,10-11,13-16,20,27H,2-5,7,9,12,17-19,21H2,1H3,(H,30,32)/t27-/m1/s1
InChIKeyWJROBJRHEADZEZ-HHHXNRCGSA-N
MW444.62 g/mol
LogP5.89
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide (PubChem CID 92872415) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
PubChem CID92872415
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
SMILESCCc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)NCCC4=CCCCC4)c3)C2)cc1
InChIInChI=1S/C29H36N2O2/c1-2-22-13-15-24(16-14-22)29(33)31-19-7-12-27(21-31)25-10-6-11-26(20-25)28(32)30-18-17-23-8-4-3-5-9-23/h6,8,10-11,13-16,20,27H,2-5,7,9,12,17-19,21H2,1H3,(H,30,32)/t27-/m1/s1
InChIKeyWJROBJRHEADZEZ-HHHXNRCGSA-N
XLogP5.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 92872421
N-[(4-ethylphenyl)methyl]-3-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 92872462
N-cyclopentyl-3-[1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
CID 46333971
N-cyclopentyl-3-[(3R)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
CID 92872382
3-[1-(4-ethylbenzoyl)piperidin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 46333982
N-butyl-3-[1-(4-methoxybenzoyl)piperidin-3-yl]benzamide
CID 46333958
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044848
N-benzyl-3-[1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 46333935
3-[3-[(4-ethylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789050
(3S)-3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 92872741
(4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
CID 92872419
(3R)-N-ethyl-3-[3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92890982

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide (CID 92872415) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide is CCc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)NCCC4=CCCCC4)c3)C2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide?
The InChIKey is WJROBJRHEADZEZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-2-22-13-15-24(16-14-22)29(33)31-19-7-12-27(21-31)25-10-6-11-26(20-25)28(32)30-18-17-23-8-4-3-5-9-23/h6,8,10-11,13-16,20,27H,2-5,7,9,12,17-19,21H2,1H3,(H,30,32)/t27-/m1/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide has a molecular weight of 444.62 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 92872415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).