5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid

C29H33N3O4 — CID 121469140

IUPAC5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(N(C)C3CCCCC3)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIInChI=1S/C29H33N3O4/c1-19-9-13-22(14-10-19)30-29(35)31-25-18-21(20-12-16-27(36-3)24(17-20)28(33)34)11-15-26(25)32(2)23-7-5-4-6-8-23/h9-18,23H,4-8H2,1-3H3,(H,33,34)(H2,30,31,35)
InChIKeyGBGRTLVKDHDNNP-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.78
Rot. Bonds7

About 5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid

5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid (PubChem CID 121469140) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
PubChem CID121469140
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(N(C)C3CCCCC3)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIInChI=1S/C29H33N3O4/c1-19-9-13-22(14-10-19)30-29(35)31-25-18-21(20-12-16-27(36-3)24(17-20)28(33)34)11-15-26(25)32(2)23-7-5-4-6-8-23/h9-18,23H,4-8H2,1-3H3,(H,33,34)(H2,30,31,35)
InChIKeyGBGRTLVKDHDNNP-UHFFFAOYSA-N
XLogP6.78
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea
CID 130221778
4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
CID 155540830
1-(4-bromo-2,5-dimethoxyphenyl)-3-(4-methylphenyl)urea
CID 19170100
1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid
CID 149012804
2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid
CID 121332656
2-[cyclopropyl(methyl)amino]-4-methylbenzoic acid
CID 62702673
1-(4-bromophenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 17284854
2-cyclopentyloxy-5-(3,4,5-trimethoxyphenyl)benzoic acid
CID 69110406
2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid
CID 121332686

Frequently Asked Questions

What is the IUPAC name of 5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid (CID 121469140) is 5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid is COc1ccc(-c2ccc(N(C)C3CCCCC3)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O.
What is the InChIKey of 5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid?
The InChIKey is GBGRTLVKDHDNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-19-9-13-22(14-10-19)30-29(35)31-25-18-21(20-12-16-27(36-3)24(17-20)28(33)34)11-15-26(25)32(2)23-7-5-4-6-8-23/h9-18,23H,4-8H2,1-3H3,(H,33,34)(H2,30,31,35).
What are the key properties of 5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid?
5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid has a molecular weight of 487.60 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 121469140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).