4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid

C29H31ClN2O3 — CID 67483835

IUPAC4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
SMILESC[C@H](NC(=O)N(Cc1ccc(C(=O)O)cc1)c1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H31ClN2O3/c1-20(22-11-15-26(30)16-12-22)31-29(35)32(19-21-7-9-25(10-8-21)28(33)34)27-17-13-24(14-18-27)23-5-3-2-4-6-23/h7-18,20,23H,2-6,19H2,1H3,(H,31,35)(H,33,34)/t20-/m0/s1
InChIKeyREMHJNCMJXOJKA-FQEVSTJZSA-N
MW491.03 g/mol
LogP7.56
Rot. Bonds7

About 4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid

4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid (PubChem CID 67483835) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
PubChem CID67483835
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
SMILESC[C@H](NC(=O)N(Cc1ccc(C(=O)O)cc1)c1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H31ClN2O3/c1-20(22-11-15-26(30)16-12-22)31-29(35)32(19-21-7-9-25(10-8-21)28(33)34)27-17-13-24(14-18-27)23-5-3-2-4-6-23/h7-18,20,23H,2-6,19H2,1H3,(H,31,35)(H,33,34)/t20-/m0/s1
InChIKeyREMHJNCMJXOJKA-FQEVSTJZSA-N
XLogP7.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483833
4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68907342
4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide
CID 173076099
4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 22311090
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526604
N-benzyl-4-chloro-N-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]benzamide
CID 92987150
4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide
CID 153259048
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549934
4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
CID 173338098
4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid
CID 22216670

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid?
The IUPAC name of 4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid (CID 67483835) is 4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid?
The canonical SMILES for 4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid is C[C@H](NC(=O)N(Cc1ccc(C(=O)O)cc1)c1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid?
The InChIKey is REMHJNCMJXOJKA-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-20(22-11-15-26(30)16-12-22)31-29(35)32(19-21-7-9-25(10-8-21)28(33)34)27-17-13-24(14-18-27)23-5-3-2-4-6-23/h7-18,20,23H,2-6,19H2,1H3,(H,31,35)(H,33,34)/t20-/m0/s1.
What are the key properties of 4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid?
4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid has a molecular weight of 491.03 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid is sourced from PubChem (CID 67483835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).