4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid

C29H31ClN2O3 — CID 67483833

IUPAC4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
SMILESCC(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)
InChIKeyREMHJNCMJXOJKA-UHFFFAOYSA-N
MW491.03 g/mol
LogP7.56
Rot. Bonds7

About 4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid

4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid (PubChem CID 67483833) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
PubChem CID67483833
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
SMILESCC(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)
InChIKeyREMHJNCMJXOJKA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid?
The IUPAC name of 4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid (CID 67483833) is 4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid?
The canonical SMILES for 4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid is CC(NC(=O)N(Cc1ccc(C(=O)O)cc1)c1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid?
The InChIKey is REMHJNCMJXOJKA-UHFFFAOYSA-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).
What are the key properties of 4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid?
4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-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-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid is sourced from PubChem (CID 67483833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).