3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid

C30H30N2O3 — CID 155133864

IUPAC3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)c1
InChIInChI=1S/C30H30N2O3/c33-28(22-4-8-25(9-5-22)31-27-3-1-2-23(15-27)29(34)35)32-26-10-6-24(7-11-26)30-16-19-12-20(17-30)14-21(13-19)18-30/h1-11,15,19-21,31H,12-14,16-18H2,(H,32,33)(H,34,35)
InChIKeyDBKIBYLVKGRHNF-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.85
Rot. Bonds6

About 3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid

3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid (PubChem CID 155133864) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
PubChem CID155133864
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)c1
InChIInChI=1S/C30H30N2O3/c33-28(22-4-8-25(9-5-22)31-27-3-1-2-23(15-27)29(34)35)32-26-10-6-24(7-11-26)30-16-19-12-20(17-30)14-21(13-19)18-30/h1-11,15,19-21,31H,12-14,16-18H2,(H,32,33)(H,34,35)
InChIKeyDBKIBYLVKGRHNF-UHFFFAOYSA-N
XLogP6.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid
CID 155697350
6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid
CID 155134030
N-[4-(1-adamantyl)phenyl]-3-(methanesulfonamido)benzamide
CID 41448880
2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
CID 155133809
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
CID 155133571
methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155134560
N-[4-(1-adamantyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703536
3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid
CID 56967367
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid
CID 155133623
N-[4-(1-adamantyl)phenyl]-3-(morpholin-4-ylmethyl)benzamide
CID 38016726

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid?
The IUPAC name of 3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid (CID 155133864) is 3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid.
What is the SMILES notation for 3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid?
The canonical SMILES for 3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid is O=C(O)c1cccc(Nc2ccc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)c1.
What is the InChIKey of 3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid?
The InChIKey is DBKIBYLVKGRHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c33-28(22-4-8-25(9-5-22)31-27-3-1-2-23(15-27)29(34)35)32-26-10-6-24(7-11-26)30-16-19-12-20(17-30)14-21(13-19)18-30/h1-11,15,19-21,31H,12-14,16-18H2,(H,32,33)(H,34,35).
What are the key properties of 3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid?
3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid has a molecular weight of 466.58 g/mol, XLogP of 6.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid is sourced from PubChem (CID 155133864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).