4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid

C22H19N3O2 — CID 1097871

IUPAC4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C22H19N3O2/c26-22(27)17-10-12-18(13-11-17)23-14-21-24-19-8-4-5-9-20(19)25(21)15-16-6-2-1-3-7-16/h1-13,23H,14-15H2,(H,26,27)
InChIKeyBICCDARBUKIKMR-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.39
Rot. Bonds6

About 4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid

4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid (PubChem CID 1097871) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid
PubChem CID1097871
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C22H19N3O2/c26-22(27)17-10-12-18(13-11-17)23-14-21-24-19-8-4-5-9-20(19)25(21)15-16-6-2-1-3-7-16/h1-13,23H,14-15H2,(H,26,27)
InChIKeyBICCDARBUKIKMR-UHFFFAOYSA-N
XLogP4.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid (CID 1097871) is 4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2nc3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid?
The InChIKey is BICCDARBUKIKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c26-22(27)17-10-12-18(13-11-17)23-14-21-24-19-8-4-5-9-20(19)25(21)15-16-6-2-1-3-7-16/h1-13,23H,14-15H2,(H,26,27).
What are the key properties of 4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid?
4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylbenzimidazol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 1097871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).