2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

C30H33N3O2 — CID 10367325

IUPAC2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H33N3O2/c1-2-3-11-29-31-27-17-16-24(32-18-7-4-8-19-32)20-28(27)33(29)21-22-12-14-23(15-13-22)25-9-5-6-10-26(25)30(34)35/h5-6,9-10,12-17,20H,2-4,7-8,11,18-19,21H2,1H3,(H,34,35)
InChIKeyAARLGRJNBAYPPW-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.78
Rot. Bonds8

About 2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 10367325) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID10367325
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H33N3O2/c1-2-3-11-29-31-27-17-16-24(32-18-7-4-8-19-32)20-28(27)33(29)21-22-12-14-23(15-13-22)25-9-5-6-10-26(25)30(34)35/h5-6,9-10,12-17,20H,2-4,7-8,11,18-19,21H2,1H3,(H,34,35)
InChIKeyAARLGRJNBAYPPW-UHFFFAOYSA-N
XLogP6.78
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 10367325) is 2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2ccc(N3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is AARLGRJNBAYPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-2-3-11-29-31-27-17-16-24(32-18-7-4-8-19-32)20-28(27)33(29)21-22-12-14-23(15-13-22)25-9-5-6-10-26(25)30(34)35/h5-6,9-10,12-17,20H,2-4,7-8,11,18-19,21H2,1H3,(H,34,35).
What are the key properties of 2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 467.61 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10367325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).