2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide

C44H54N2O2 — CID 161394271

IUPAC2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCCC2Cc2ccccc2)cc1.Cc1ccc(CNC(=O)C2CCCCC2Cc2ccccc2)cc1
InChIInChI=1S/2C22H27NO/c2*1-17-11-13-19(14-12-17)16-23-22(24)21-10-6-5-9-20(21)15-18-7-3-2-4-8-18/h2*2-4,7-8,11-14,20-21H,5-6,9-10,15-16H2,1H3,(H,23,24)
InChIKeyVTJRNXBSWIQUIJ-UHFFFAOYSA-N
MW642.93 g/mol
LogP9.32
Rot. Bonds10

About 2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide

2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 161394271) has the molecular formula C44H54N2O2 and a molecular weight of 642.93 g/mol. Its IUPAC name is 2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
PubChem CID161394271
Molecular FormulaC44H54N2O2
Molecular Weight642.93 g/mol
Exact Mass642.42
IUPAC Name2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCCC2Cc2ccccc2)cc1.Cc1ccc(CNC(=O)C2CCCCC2Cc2ccccc2)cc1
InChIInChI=1S/2C22H27NO/c2*1-17-11-13-19(14-12-17)16-23-22(24)21-10-6-5-9-20(21)15-18-7-3-2-4-8-18/h2*2-4,7-8,11-14,20-21H,5-6,9-10,15-16H2,1H3,(H,23,24)
InChIKeyVTJRNXBSWIQUIJ-UHFFFAOYSA-N
XLogP9.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate
CID 118562025
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646
methyl 4-[[[2-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 118562041
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
methyl 4-[[[2-[(3-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 118562064
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
(3R,4S)-1-methyl-N-[(4-methylphenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 100816285
methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 144974027
N-benzylcyclopentanecarboxamide
CID 835634
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
CID 118562102
trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552917
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide (CID 161394271) is 2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide is Cc1ccc(CNC(=O)C2CCCCC2Cc2ccccc2)cc1.Cc1ccc(CNC(=O)C2CCCCC2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is VTJRNXBSWIQUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27NO/c2*1-17-11-13-19(14-12-17)16-23-22(24)21-10-6-5-9-20(21)15-18-7-3-2-4-8-18/h2*2-4,7-8,11-14,20-21H,5-6,9-10,15-16H2,1H3,(H,23,24).
What are the key properties of 2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 642.93 g/mol, XLogP of 9.32, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 161394271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).