2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid

C19H20N2O2 — CID 145226643

IUPAC2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)14-7-4-12(5-8-14)10-17-20-15-9-6-13(18(22)23)11-16(15)21-17/h4-9,11H,10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyURRPJABYKXKOPD-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.15
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid

2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 145226643) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID145226643
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)14-7-4-12(5-8-14)10-17-20-15-9-6-13(18(22)23)11-16(15)21-17/h4-9,11H,10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyURRPJABYKXKOPD-UHFFFAOYSA-N
XLogP4.15
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287
2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 169352881
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
CID 168537694
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829299
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 44630855
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid (CID 145226643) is 2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid is CC(C)(C)c1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is URRPJABYKXKOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2,3)14-7-4-12(5-8-14)10-17-20-15-9-6-13(18(22)23)11-16(15)21-17/h4-9,11H,10H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid?
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 145226643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).