methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate

C15H20N2O4 — CID 89077541

IUPACmethyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate
SMILESCCc1nc2cccc(C(=O)OC)c2n1CC(OC)OC
InChIInChI=1S/C15H20N2O4/c1-5-12-16-11-8-6-7-10(15(18)21-4)14(11)17(12)9-13(19-2)20-3/h6-8,13H,5,9H2,1-4H3
InChIKeyDZINMBPIBBCRLO-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.00
Rot. Bonds6

About methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate

methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate (PubChem CID 89077541) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate
PubChem CID89077541
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate
SMILESCCc1nc2cccc(C(=O)OC)c2n1CC(OC)OC
InChIInChI=1S/C15H20N2O4/c1-5-12-16-11-8-6-7-10(15(18)21-4)14(11)17(12)9-13(19-2)20-3/h6-8,13H,5,9H2,1-4H3
InChIKeyDZINMBPIBBCRLO-UHFFFAOYSA-N
XLogP2.00
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate 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

methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate
CID 86672708
methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
CID 139619620
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
methyl 3-ethoxybenzimidazole-4-carboxylate
CID 141072626
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933454
2-ethyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897308

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate (CID 89077541) is methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate is CCc1nc2cccc(C(=O)OC)c2n1CC(OC)OC.
What is the InChIKey of methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate?
The InChIKey is DZINMBPIBBCRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-5-12-16-11-8-6-7-10(15(18)21-4)14(11)17(12)9-13(19-2)20-3/h6-8,13H,5,9H2,1-4H3.
What are the key properties of methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate?
methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate is sourced from PubChem (CID 89077541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).