2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid

C21H24N2O4 — CID 46308548

IUPAC2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid
SMILESCOCCCn1c(COc2cccc(C)c2C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H24N2O4/c1-14-6-4-7-19(15(14)2)27-13-20-22-17-12-16(21(24)25)8-9-18(17)23(20)10-5-11-26-3/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,24,25)
InChIKeyOCHLDOBVLNJLJD-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.97
Rot. Bonds8

About 2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid

2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid (PubChem CID 46308548) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid
PubChem CID46308548
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid
SMILESCOCCCn1c(COc2cccc(C)c2C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H24N2O4/c1-14-6-4-7-19(15(14)2)27-13-20-22-17-12-16(21(24)25)8-9-18(17)23(20)10-5-11-26-3/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,24,25)
InChIKeyOCHLDOBVLNJLJD-UHFFFAOYSA-N
XLogP3.97
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole
CID 46308613
1-[3-(2,3-dimethylphenoxy)propyl]-2-(methoxymethyl)benzimidazole
CID 16996898
3-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
CID 82144857
N-[3-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16982256
1-(2-ethoxyethyl)-2-(phenoxymethyl)benzimidazole-5-carboxylic acid
CID 46309221
2-[2-[(2,3-dimethylphenoxy)methyl]-5,6-dimethylbenzimidazol-1-yl]ethanamine
CID 82145306
1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid
CID 46310985
N-[[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007322
1-[4-(3-methoxyphenoxy)butyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997784
2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
CID 82940831
N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 16977075
N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
CID 16976257

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid (CID 46308548) is 2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid is COCCCn1c(COc2cccc(C)c2C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid?
The InChIKey is OCHLDOBVLNJLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-6-4-7-19(15(14)2)27-13-20-22-17-12-16(21(24)25)8-9-18(17)23(20)10-5-11-26-3/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of 2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid?
2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 46308548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).