2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid

C19H26N2O3 — CID 142972998

IUPAC2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCOCC1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)18-20-15-11-14(17(22)23)6-7-16(15)21(18)12-13-5-4-9-24-10-8-13/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,22,23)
InChIKeyHGLFKFJDZZYWQW-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.85
Rot. Bonds3

About 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid

2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 142972998) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID142972998
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCOCC1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)18-20-15-11-14(17(22)23)6-7-16(15)21(18)12-13-5-4-9-24-10-8-13/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,22,23)
InChIKeyHGLFKFJDZZYWQW-UHFFFAOYSA-N
XLogP3.85
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
2-tert-butyl-1-(cycloheptylmethyl)-N,N-diethylbenzimidazole-5-carboxamide
CID 142973031
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
CID 11577453
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide
CID 143562037
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid
CID 162060141
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid (CID 142972998) is 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid is CC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCOCC1.
What is the InChIKey of 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is HGLFKFJDZZYWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)18-20-15-11-14(17(22)23)6-7-16(15)21(18)12-13-5-4-9-24-10-8-13/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,22,23).
What are the key properties of 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid?
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 142972998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).