1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide

C27H37N2O+ — CID 4985975

IUPAC1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1([NH+]2CCC(Cc3ccccc3)CC2)CCCCC1
InChIInChI=1S/C27H36N2O/c1-21-10-9-11-22(2)25(21)28-26(30)27(16-7-4-8-17-27)29-18-14-24(15-19-29)20-23-12-5-3-6-13-23/h3,5-6,9-13,24H,4,7-8,14-20H2,1-2H3,(H,28,30)/p+1
InChIKeyWPXPWMDKHKGOEZ-UHFFFAOYSA-O
MW405.61 g/mol
LogP4.48
Rot. Bonds5

About 1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide

1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide (PubChem CID 4985975) has the molecular formula C27H37N2O+ and a molecular weight of 405.61 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide
PubChem CID4985975
Molecular FormulaC27H37N2O+
Molecular Weight405.61 g/mol
Exact Mass405.29
IUPAC Name1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1([NH+]2CCC(Cc3ccccc3)CC2)CCCCC1
InChIInChI=1S/C27H36N2O/c1-21-10-9-11-22(2)25(21)28-26(30)27(16-7-4-8-17-27)29-18-14-24(15-19-29)20-23-12-5-3-6-13-23/h3,5-6,9-13,24H,4,7-8,14-20H2,1-2H3,(H,28,30)/p+1
InChIKeyWPXPWMDKHKGOEZ-UHFFFAOYSA-O
XLogP4.48
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,6-dimethylphenyl)-2-[2-[(4-ethylphenyl)methyl]cyclononyl]butanamide
CID 155692285
1-(4-benzylpiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)cyclopropane-1-carboxamide
CID 108979992
3-(4-benzylpiperidin-1-yl)-N-(2-ethyl-6-methylphenyl)-3-oxopropanamide
CID 108952134
1-(4-benzylpiperidine-1-carbonyl)-N-(2-methylphenyl)cyclopropane-1-carboxamide
CID 108979982
2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 40636152
1-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 70380293
1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
1-[acetyl(methyl)amino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide
CID 830885
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
cyclopropylmethylbenzene;ethane;methane
CID 142248267
1-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide
CID 119320484
1-(2,6-dimethylphenyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111473192

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide (CID 4985975) is 1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide is Cc1cccc(C)c1NC(=O)C1([NH+]2CCC(Cc3ccccc3)CC2)CCCCC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide?
The InChIKey is WPXPWMDKHKGOEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H36N2O/c1-21-10-9-11-22(2)25(21)28-26(30)27(16-7-4-8-17-27)29-18-14-24(15-19-29)20-23-12-5-3-6-13-23/h3,5-6,9-13,24H,4,7-8,14-20H2,1-2H3,(H,28,30)/p+1.
What are the key properties of 1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide?
1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide has a molecular weight of 405.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-ium-1-yl)-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 4985975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).