2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid

C20H22N2O2 — CID 94747847

IUPAC2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCc1cc2nc(C(C)C)n(Cc3ccccc3C(=O)O)c2cc1C
InChIInChI=1S/C20H22N2O2/c1-12(2)19-21-17-9-13(3)14(4)10-18(17)22(19)11-15-7-5-6-8-16(15)20(23)24/h5-10,12H,11H2,1-4H3,(H,23,24)
InChIKeyGFRIAFVVGVHKOV-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.52
Rot. Bonds4

About 2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid

2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid (PubChem CID 94747847) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
PubChem CID94747847
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCc1cc2nc(C(C)C)n(Cc3ccccc3C(=O)O)c2cc1C
InChIInChI=1S/C20H22N2O2/c1-12(2)19-21-17-9-13(3)14(4)10-18(17)22(19)11-15-7-5-6-8-16(15)20(23)24/h5-10,12H,11H2,1-4H3,(H,23,24)
InChIKeyGFRIAFVVGVHKOV-UHFFFAOYSA-N
XLogP4.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylphenyl)methyl]-2-propan-2-ylbenzimidazol-5-amine
CID 62506386
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39148235
2-(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)ethanamine
CID 82145095
2-[2-(difluoromethyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 62337121
3-(cyclopropylmethyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82791209
2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39157838
2-[5,6-dimethyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]-N,N-dimethylpropanamide
CID 134961556
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 139189657
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
1-benzyl-2-propan-2-ylbenzimidazol-5-amine
CID 43830828
3-(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
CID 82145106

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid (CID 94747847) is 2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid is Cc1cc2nc(C(C)C)n(Cc3ccccc3C(=O)O)c2cc1C.
What is the InChIKey of 2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid?
The InChIKey is GFRIAFVVGVHKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-12(2)19-21-17-9-13(3)14(4)10-18(17)22(19)11-15-7-5-6-8-16(15)20(23)24/h5-10,12H,11H2,1-4H3,(H,23,24).
What are the key properties of 2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid?
2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid has a molecular weight of 322.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 94747847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).