1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid

C20H22N2O4 — CID 46309772

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2cc(C(=O)O)ccc2n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N2O4/c1-4-19-21-15-12-14(20(23)24)6-7-16(15)22(19)10-9-13-5-8-17(25-2)18(11-13)26-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyIYXYVDVZVXKVLZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.56
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid (PubChem CID 46309772) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid
PubChem CID46309772
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2cc(C(=O)O)ccc2n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N2O4/c1-4-19-21-15-12-14(20(23)24)6-7-16(15)22(19)10-9-13-5-8-17(25-2)18(11-13)26-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyIYXYVDVZVXKVLZ-UHFFFAOYSA-N
XLogP3.56
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
CID 82940831
2-ethyl-1-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid
CID 61460804
2-ethyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 114101513
2-ethyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 63246728
2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 63295630
2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
CID 82790769
2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole
CID 46309807
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
4-(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)butanoic acid
CID 82150037
2-ethyl-1-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 66107371
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide
CID 73352225

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid (CID 46309772) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid is CCc1nc2cc(C(=O)O)ccc2n1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is IYXYVDVZVXKVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-19-21-15-12-14(20(23)24)6-7-16(15)22(19)10-9-13-5-8-17(25-2)18(11-13)26-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 46309772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).