ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate

C20H22ClN2O2+ — CID 8829782

IUPACethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(Cc1ccc(Cl)cc1)c(C)[n+]2CC
InChIInChI=1S/C20H22ClN2O2/c1-4-22-14(3)23(13-15-6-9-17(21)10-7-15)19-12-16(8-11-18(19)22)20(24)25-5-2/h6-12H,4-5,13H2,1-3H3/q+1
InChIKeyAZHRTFAGIZWEHQ-UHFFFAOYSA-N
MW357.86 g/mol
LogP4.14
Rot. Bonds5

About ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate

ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 8829782) has the molecular formula C20H22ClN2O2+ and a molecular weight of 357.86 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID8829782
Molecular FormulaC20H22ClN2O2+
Molecular Weight357.86 g/mol
Exact Mass357.14
IUPAC Nameethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(Cc1ccc(Cl)cc1)c(C)[n+]2CC
InChIInChI=1S/C20H22ClN2O2/c1-4-22-14(3)23(13-15-6-9-17(21)10-7-15)19-12-16(8-11-18(19)22)20(24)25-5-2/h6-12H,4-5,13H2,1-3H3/q+1
InChIKeyAZHRTFAGIZWEHQ-UHFFFAOYSA-N
XLogP4.14
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
CID 766694
ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829747
ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829442
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829433
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829851

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (CID 8829782) is ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is CCOC(=O)c1ccc2c(c1)n(Cc1ccc(Cl)cc1)c(C)[n+]2CC.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is AZHRTFAGIZWEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN2O2/c1-4-22-14(3)23(13-15-6-9-17(21)10-7-15)19-12-16(8-11-18(19)22)20(24)25-5-2/h6-12H,4-5,13H2,1-3H3/q+1.
What are the key properties of ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 357.86 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 8829782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).