2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid

C31H31N3O2 — CID 155133738

IUPAC2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid
SMILESCn1c(-c2cccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)nc2cccc(C(=O)O)c21
InChIInChI=1S/C31H31N3O2/c1-34-28-26(30(35)36)6-3-7-27(28)33-29(34)22-4-2-5-25(15-22)32-24-10-8-23(9-11-24)31-16-19-12-20(17-31)14-21(13-19)18-31/h2-11,15,19-21,32H,12-14,16-18H2,1H3,(H,35,36)
InChIKeyXWYJGVLAPBOFCM-UHFFFAOYSA-N
MW477.61 g/mol
LogP7.15
Rot. Bonds5

About 2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid

2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid (PubChem CID 155133738) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid
PubChem CID155133738
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Name2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid
SMILESCn1c(-c2cccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)nc2cccc(C(=O)O)c21
InChIInChI=1S/C31H31N3O2/c1-34-28-26(30(35)36)6-3-7-27(28)33-29(34)22-4-2-5-25(15-22)32-24-10-8-23(9-11-24)31-16-19-12-20(17-31)14-21(13-19)18-31/h2-11,15,19-21,32H,12-14,16-18H2,1H3,(H,35,36)
InChIKeyXWYJGVLAPBOFCM-UHFFFAOYSA-N
XLogP7.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid (CID 155133738) is 2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid is Cn1c(-c2cccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)nc2cccc(C(=O)O)c21.
What is the InChIKey of 2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid?
The InChIKey is XWYJGVLAPBOFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-34-28-26(30(35)36)6-3-7-27(28)33-29(34)22-4-2-5-25(15-22)32-24-10-8-23(9-11-24)31-16-19-12-20(17-31)14-21(13-19)18-31/h2-11,15,19-21,32H,12-14,16-18H2,1H3,(H,35,36).
What are the key properties of 2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid?
2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid has a molecular weight of 477.61 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 155133738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).