4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid

C21H23NO3 — CID 134561755

IUPAC4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2(c3ccccc3)CCCCC2)cc1
InChIInChI=1S/C21H23NO3/c23-19(24)17-11-9-16(10-12-17)15-22-20(25)21(13-5-2-6-14-21)18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-15H2,(H,22,25)(H,23,24)
InChIKeyNONVFXRPYSQNFA-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.90
Rot. Bonds5

About 4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid

4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid (PubChem CID 134561755) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
PubChem CID134561755
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2(c3ccccc3)CCCCC2)cc1
InChIInChI=1S/C21H23NO3/c23-19(24)17-11-9-16(10-12-17)15-22-20(25)21(13-5-2-6-14-21)18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-15H2,(H,22,25)(H,23,24)
InChIKeyNONVFXRPYSQNFA-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496
CID 159321195
CID 159321195
N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 56922153
N-[(4-morpholin-4-ylphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 56922098
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
N,N-diethyl-4-[[(1-phenylcyclopropanecarbonyl)amino]methyl]benzamide
CID 34833770
N-(2,2-dimethylpropyl)-1-phenylcyclohexane-1-carboxamide
CID 110474016
N-ethyl-1-phenylcyclopentane-1-carboxamide
CID 778764
4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 115437664
4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 119128001
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide
CID 47085199
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid (CID 134561755) is 4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C2(c3ccccc3)CCCCC2)cc1.
What is the InChIKey of 4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid?
The InChIKey is NONVFXRPYSQNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c23-19(24)17-11-9-16(10-12-17)15-22-20(25)21(13-5-2-6-14-21)18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-15H2,(H,22,25)(H,23,24).
What are the key properties of 4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid?
4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 134561755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).