2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

C28H31N3O3 — CID 121469151

IUPAC2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(C)C2CCCCC2)cc1
InChIInChI=1S/C28H31N3O3/c1-19-12-15-21(16-13-19)29-28(34)30-25-18-20(23-10-6-7-11-24(23)27(32)33)14-17-26(25)31(2)22-8-4-3-5-9-22/h6-7,10-18,22H,3-5,8-9H2,1-2H3,(H,32,33)(H2,29,30,34)
InChIKeyQYUQUPONYWVNRL-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.77
Rot. Bonds6

About 2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (PubChem CID 121469151) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
PubChem CID121469151
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(C)C2CCCCC2)cc1
InChIInChI=1S/C28H31N3O3/c1-19-12-15-21(16-13-19)29-28(34)30-25-18-20(23-10-6-7-11-24(23)27(32)33)14-17-26(25)31(2)22-8-4-3-5-9-22/h6-7,10-18,22H,3-5,8-9H2,1-2H3,(H,32,33)(H2,29,30,34)
InChIKeyQYUQUPONYWVNRL-UHFFFAOYSA-N
XLogP6.77
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The IUPAC name of 2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (CID 121469151) is 2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(C)C2CCCCC2)cc1.
What is the InChIKey of 2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The InChIKey is QYUQUPONYWVNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19-12-15-21(16-13-19)29-28(34)30-25-18-20(23-10-6-7-11-24(23)27(32)33)14-17-26(25)31(2)22-8-4-3-5-9-22/h6-7,10-18,22H,3-5,8-9H2,1-2H3,(H,32,33)(H2,29,30,34).
What are the key properties of 2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid has a molecular weight of 457.57 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 121469151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).