3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid

C26H26N2O3 — CID 155133623

IUPAC3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(Nc3ccc(C4CCCCC4)cc3)cc2)c1
InChIInChI=1S/C26H26N2O3/c29-25(28-24-8-4-7-21(17-24)26(30)31)20-11-15-23(16-12-20)27-22-13-9-19(10-14-22)18-5-2-1-3-6-18/h4,7-18,27H,1-3,5-6H2,(H,28,29)(H,30,31)
InChIKeyIGQLMHYDZBHFJS-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.43
Rot. Bonds6

About 3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid

3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid (PubChem CID 155133623) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid
PubChem CID155133623
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(Nc3ccc(C4CCCCC4)cc3)cc2)c1
InChIInChI=1S/C26H26N2O3/c29-25(28-24-8-4-7-21(17-24)26(30)31)20-11-15-23(16-12-20)27-22-13-9-19(10-14-22)18-5-2-1-3-6-18/h4,7-18,27H,1-3,5-6H2,(H,28,29)(H,30,31)
InChIKeyIGQLMHYDZBHFJS-UHFFFAOYSA-N
XLogP6.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-cyclohexylphenyl)benzamide
CID 10333838
methyl 3-(4-cyclohexylanilino)benzoate
CID 139962922
4-[(4-cyclohexylbenzoyl)amino]-3-cyclopentylbenzoic acid
CID 174448388
3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid
CID 155133837
4-cyclopentyl-N-pyridin-4-ylbenzamide
CID 110464379
2-chloro-5-[(4-cyclohexylbenzoyl)amino]-N-methylbenzamide
CID 52666272
3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155133864
4-tert-butyl-N-[3-[[2-(4-cyclohexylphenoxy)acetyl]amino]phenyl]benzamide
CID 4034041
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid (CID 155133623) is 3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc(Nc3ccc(C4CCCCC4)cc3)cc2)c1.
What is the InChIKey of 3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid?
The InChIKey is IGQLMHYDZBHFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-25(28-24-8-4-7-21(17-24)26(30)31)20-11-15-23(16-12-20)27-22-13-9-19(10-14-22)18-5-2-1-3-6-18/h4,7-18,27H,1-3,5-6H2,(H,28,29)(H,30,31).
What are the key properties of 3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid?
3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid has a molecular weight of 414.51 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 155133623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).