ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate

C21H23ClN3O3+ — CID 8829981

IUPACethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc(Cl)cc1)c(C)[n+]2CC
InChIInChI=1S/C21H22ClN3O3/c1-4-24-14(3)25(13-20(26)23-17-9-7-16(22)8-10-17)19-12-15(6-11-18(19)24)21(27)28-5-2/h6-12H,4-5,13H2,1-3H3/p+1
InChIKeyHILXVYPPCVXYBQ-UHFFFAOYSA-O
MW400.89 g/mol
LogP3.73
Rot. Bonds6

About ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate

ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 8829981) has the molecular formula C21H23ClN3O3+ and a molecular weight of 400.89 g/mol. Its IUPAC name is ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID8829981
Molecular FormulaC21H23ClN3O3+
Molecular Weight400.89 g/mol
Exact Mass400.14
IUPAC Nameethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc(Cl)cc1)c(C)[n+]2CC
InChIInChI=1S/C21H22ClN3O3/c1-4-24-14(3)25(13-20(26)23-17-9-7-16(22)8-10-17)19-12-15(6-11-18(19)24)21(27)28-5-2/h6-12H,4-5,13H2,1-3H3/p+1
InChIKeyHILXVYPPCVXYBQ-UHFFFAOYSA-O
XLogP3.73
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829585
ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829782
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829851
ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 3302114
ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829442
ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829747
ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829433
ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53004727
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (CID 8829981) is ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is CCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc(Cl)cc1)c(C)[n+]2CC.
What is the InChIKey of ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is HILXVYPPCVXYBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-24-14(3)25(13-20(26)23-17-9-7-16(22)8-10-17)19-12-15(6-11-18(19)24)21(27)28-5-2/h6-12H,4-5,13H2,1-3H3/p+1.
What are the key properties of ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 400.89 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 8829981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).