2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid

C30H32N2O3 — CID 155134122

IUPAC2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Nc2ccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)c1
InChIInChI=1S/C30H32N2O3/c1-35-26-10-11-27(29(33)34)28(15-26)32-25-8-6-24(7-9-25)31-23-4-2-22(3-5-23)30-16-19-12-20(17-30)14-21(13-19)18-30/h2-11,15,19-21,31-32H,12-14,16-18H2,1H3,(H,33,34)
InChIKeyOYUHEBWNWDWGRF-UHFFFAOYSA-N
MW468.60 g/mol
LogP7.35
Rot. Bonds7

About 2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid

2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid (PubChem CID 155134122) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid
PubChem CID155134122
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Nc2ccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)c1
InChIInChI=1S/C30H32N2O3/c1-35-26-10-11-27(29(33)34)28(15-26)32-25-8-6-24(7-9-25)31-23-4-2-22(3-5-23)30-16-19-12-20(17-30)14-21(13-19)18-30/h2-11,15,19-21,31-32H,12-14,16-18H2,1H3,(H,33,34)
InChIKeyOYUHEBWNWDWGRF-UHFFFAOYSA-N
XLogP7.35
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
CID 155133571
2,5-bis(4-methoxyanilino)terephthalic acid
CID 3084837
2-[4-[4-(3,5-dimethyl-1-adamantyl)anilino]anilino]benzoic acid
CID 155133863
6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
CID 155134642
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide
CID 155134077
methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate
CID 155133737
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid
CID 114631791
(2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 92677788
2-anilino-4-methoxy-N-methylbenzamide
CID 66646224

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid?
The IUPAC name of 2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid (CID 155134122) is 2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Nc2ccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)c1.
What is the InChIKey of 2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid?
The InChIKey is OYUHEBWNWDWGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-35-26-10-11-27(29(33)34)28(15-26)32-25-8-6-24(7-9-25)31-23-4-2-22(3-5-23)30-16-19-12-20(17-30)14-21(13-19)18-30/h2-11,15,19-21,31-32H,12-14,16-18H2,1H3,(H,33,34).
What are the key properties of 2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid?
2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid has a molecular weight of 468.60 g/mol, XLogP of 7.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid is sourced from PubChem (CID 155134122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).