3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid

C31H34N2O3 — CID 155697350

IUPAC3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cccc(C(=O)Nc4cccc(C(=O)O)c4)c3)cc1)C2
InChIInChI=1S/C31H34N2O3/c1-20-13-21-15-22(14-20)19-31(2,18-21)25-9-11-26(12-10-25)32-27-7-3-5-23(16-27)29(34)33-28-8-4-6-24(17-28)30(35)36/h3-12,16-17,20-22,32H,13-15,18-19H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyZZVRLTCIJDNUCK-UHFFFAOYSA-N
MW482.62 g/mol
LogP7.48
Rot. Bonds6

About 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid

3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid (PubChem CID 155697350) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid
PubChem CID155697350
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cccc(C(=O)Nc4cccc(C(=O)O)c4)c3)cc1)C2
InChIInChI=1S/C31H34N2O3/c1-20-13-21-15-22(14-20)19-31(2,18-21)25-9-11-26(12-10-25)32-27-7-3-5-23(16-27)29(34)33-28-8-4-6-24(17-28)30(35)36/h3-12,16-17,20-22,32H,13-15,18-19H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyZZVRLTCIJDNUCK-UHFFFAOYSA-N
XLogP7.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155133864
methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155697433
2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid
CID 155697042
N-[4-(1-adamantyl)phenyl]-3-(methanesulfonamido)benzamide
CID 41448880
2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid
CID 155697250
N-[4-(3-acetylanilino)phenyl]benzamide
CID 112988119
N-[3-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787575
3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid
CID 155133623
3-(4-acetylanilino)benzoic acid
CID 11184397
methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155134560
3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 126757719
chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate
CID 155696913

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid (CID 155697350) is 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid is CC1CC2CC(C1)CC(C)(c1ccc(Nc3cccc(C(=O)Nc4cccc(C(=O)O)c4)c3)cc1)C2.
What is the InChIKey of 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid?
The InChIKey is ZZVRLTCIJDNUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-20-13-21-15-22(14-20)19-31(2,18-21)25-9-11-26(12-10-25)32-27-7-3-5-23(16-27)29(34)33-28-8-4-6-24(17-28)30(35)36/h3-12,16-17,20-22,32H,13-15,18-19H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid?
3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid has a molecular weight of 482.62 g/mol, XLogP of 7.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 155697350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).