methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate

C23H27NO3 — CID 118562025

IUPACmethyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CCCCC2Cc2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-27-23(26)19-13-11-18(12-14-19)16-24-22(25)21-10-6-5-9-20(21)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,20-21H,5-6,9-10,15-16H2,1H3,(H,24,25)
InChIKeyHGBQNRLWJNAFAE-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.14
Rot. Bonds6

About methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate

methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate (PubChem CID 118562025) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate
PubChem CID118562025
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namemethyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CCCCC2Cc2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-27-23(26)19-13-11-18(12-14-19)16-24-22(25)21-10-6-5-9-20(21)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,20-21H,5-6,9-10,15-16H2,1H3,(H,24,25)
InChIKeyHGBQNRLWJNAFAE-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[[2-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 118562041
methyl 4-[[[2-[(3-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 118562064
methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 144974027
2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 161394271
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
CID 118562102
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
4-[[[2-[(3-hydroxy-5-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
CID 144974031
methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873801
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
methyl 4-[[(4-aminooxolane-3-carbonyl)amino]methyl]benzoate
CID 66237277
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate (CID 118562025) is methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C2CCCCC2Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate?
The InChIKey is HGBQNRLWJNAFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-27-23(26)19-13-11-18(12-14-19)16-24-22(25)21-10-6-5-9-20(21)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,20-21H,5-6,9-10,15-16H2,1H3,(H,24,25).
What are the key properties of methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate?
methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate has a molecular weight of 365.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate is sourced from PubChem (CID 118562025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).