methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate

C15H20N2O4 — CID 166152410

IUPACmethyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nc(C)n2CCOCCCO
InChIInChI=1S/C15H20N2O4/c1-11-16-14-12(15(19)20-2)5-3-6-13(14)17(11)7-10-21-9-4-8-18/h3,5-6,18H,4,7-10H2,1-2H3
InChIKeySHQSCAMCWNGRRN-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.53
Rot. Bonds7

About methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate

methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate (PubChem CID 166152410) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate
PubChem CID166152410
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nc(C)n2CCOCCCO
InChIInChI=1S/C15H20N2O4/c1-11-16-14-12(15(19)20-2)5-3-6-13(14)17(11)7-10-21-9-4-8-18/h3,5-6,18H,4,7-10H2,1-2H3
InChIKeySHQSCAMCWNGRRN-UHFFFAOYSA-N
XLogP1.53
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate
CID 171108079
2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
CID 166152409
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
methyl 2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazole-4-carboxylate
CID 164884368
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 106240755
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 106248054
2-ethyl-1-[3-(2-hydroxyethoxy)propyl]benzimidazole-4-carboxylic acid
CID 106304934
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543564
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate (CID 166152410) is methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate is COC(=O)c1cccc2c1nc(C)n2CCOCCCO.
What is the InChIKey of methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate?
The InChIKey is SHQSCAMCWNGRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-16-14-12(15(19)20-2)5-3-6-13(14)17(11)7-10-21-9-4-8-18/h3,5-6,18H,4,7-10H2,1-2H3.
What are the key properties of methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate?
methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate is sourced from PubChem (CID 166152410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).