2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid

C18H19N3O2 — CID 82563058

IUPAC2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Nc2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)12-5-7-13(8-6-12)19-17-20-14-9-4-11(16(22)23)10-15(14)21-17/h4-10H,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyRIXSDNJXKFXENH-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.30
Rot. Bonds3

About 2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid

2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid (PubChem CID 82563058) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
PubChem CID82563058
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Nc2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)12-5-7-13(8-6-12)19-17-20-14-9-4-11(16(22)23)10-15(14)21-17/h4-10H,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyRIXSDNJXKFXENH-UHFFFAOYSA-N
XLogP4.30
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563075
2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid
CID 71243108
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
2-(2-bromoanilino)-3H-benzimidazole-5-carboxylic acid
CID 68520464
2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid
CID 54123271
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid
CID 82563089
3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid
CID 50878352

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid (CID 82563058) is 2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid is CC(C)(C)c1ccc(Nc2nc3ccc(C(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is RIXSDNJXKFXENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2,3)12-5-7-13(8-6-12)19-17-20-14-9-4-11(16(22)23)10-15(14)21-17/h4-10H,1-3H3,(H,22,23)(H2,19,20,21).
What are the key properties of 2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid?
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82563058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).