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

C22H26N3O3+ — CID 8829930

IUPACethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)NCc1ccccc1)c(C)[n+]2CC
InChIInChI=1S/C22H25N3O3/c1-4-24-16(3)25(15-21(26)23-14-17-9-7-6-8-10-17)20-13-18(11-12-19(20)24)22(27)28-5-2/h6-13H,4-5,14-15H2,1-3H3/p+1
InChIKeyGVURJQWVSYPBLG-UHFFFAOYSA-O
MW380.47 g/mol
LogP2.75
Rot. Bonds7

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

ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 8829930) has the molecular formula C22H26N3O3+ and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID8829930
Molecular FormulaC22H26N3O3+
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Nameethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)NCc1ccccc1)c(C)[n+]2CC
InChIInChI=1S/C22H25N3O3/c1-4-24-16(3)25(15-21(26)23-14-17-9-7-6-8-10-17)20-13-18(11-12-19(20)24)22(27)28-5-2/h6-13H,4-5,14-15H2,1-3H3/p+1
InChIKeyGVURJQWVSYPBLG-UHFFFAOYSA-O
XLogP2.75
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.75
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 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829851
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829782
ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829585
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-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829747
ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 3302114
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
CID 142656903

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (CID 8829930) is ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is CCOC(=O)c1ccc2c(c1)n(CC(=O)NCc1ccccc1)c(C)[n+]2CC.
What is the InChIKey of ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is GVURJQWVSYPBLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O3/c1-4-24-16(3)25(15-21(26)23-14-17-9-7-6-8-10-17)20-13-18(11-12-19(20)24)22(27)28-5-2/h6-13H,4-5,14-15H2,1-3H3/p+1.
What are the key properties of ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 8829930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).