3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate

C14H18N2O4 — CID 71875468

IUPAC3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCCOCCCOC(=O)c1ccc2c(c1)[nH]c(=O)n2C
InChIInChI=1S/C14H18N2O4/c1-3-19-7-4-8-20-13(17)10-5-6-12-11(9-10)15-14(18)16(12)2/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18)
InChIKeyGYDMCCIKEPHBAX-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.45
Rot. Bonds6

About 3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate

3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate (PubChem CID 71875468) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
PubChem CID71875468
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCCOCCCOC(=O)c1ccc2c(c1)[nH]c(=O)n2C
InChIInChI=1S/C14H18N2O4/c1-3-19-7-4-8-20-13(17)10-5-6-12-11(9-10)15-14(18)16(12)2/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18)
InChIKeyGYDMCCIKEPHBAX-UHFFFAOYSA-N
XLogP1.45
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.45
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

ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate
CID 117372968
ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate
CID 86844759
ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate
CID 20813308
1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 43591138
1-(2-ethoxyethyl)-N,N-dimethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70707341
1-(2-ethoxyethyl)-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70775195
1-(2-ethoxyethyl)-N,N-diethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70752092
ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate
CID 117378559
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114
N-benzyl-1-(2-ethoxyethyl)-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70726920
3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one
CID 139627865
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate?
The IUPAC name of 3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate (CID 71875468) is 3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate is CCOCCCOC(=O)c1ccc2c(c1)[nH]c(=O)n2C.
What is the InChIKey of 3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate?
The InChIKey is GYDMCCIKEPHBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-19-7-4-8-20-13(17)10-5-6-12-11(9-10)15-14(18)16(12)2/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18).
What are the key properties of 3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate?
3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 71875468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).