ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate

C23H28N3O3+ — CID 8829963

IUPACethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)N[C@H](C)c1ccccc1)c(C)[n+]2CC
InChIInChI=1S/C23H27N3O3/c1-5-25-17(4)26(15-22(27)24-16(3)18-10-8-7-9-11-18)21-14-19(12-13-20(21)25)23(28)29-6-2/h7-14,16H,5-6,15H2,1-4H3/p+1/t16-/m1/s1
InChIKeyOOBFQZVMUAPCGF-MRXNPFEDSA-O
MW394.50 g/mol
LogP3.31
Rot. Bonds7

About ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate

ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate (PubChem CID 8829963) has the molecular formula C23H28N3O3+ and a molecular weight of 394.50 g/mol. Its IUPAC name is ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
PubChem CID8829963
Molecular FormulaC23H28N3O3+
Molecular Weight394.50 g/mol
Exact Mass394.21
IUPAC Nameethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)N[C@H](C)c1ccccc1)c(C)[n+]2CC
InChIInChI=1S/C23H27N3O3/c1-5-25-17(4)26(15-22(27)24-16(3)18-10-8-7-9-11-18)21-14-19(12-13-20(21)25)23(28)29-6-2/h7-14,16H,5-6,15H2,1-4H3/p+1/t16-/m1/s1
InChIKeyOOBFQZVMUAPCGF-MRXNPFEDSA-O
XLogP3.31
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate with MolForge

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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-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829851
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-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829782
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
ethyl 4-[acetyl-[2-oxo-2-(1-phenylethylamino)ethyl]amino]benzoate
CID 113178821
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(1-phenylethyl)acetamide
CID 108794915
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate (CID 8829963) is ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate is CCOC(=O)c1ccc2c(c1)n(CC(=O)N[C@H](C)c1ccccc1)c(C)[n+]2CC.
What is the InChIKey of ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate?
The InChIKey is OOBFQZVMUAPCGF-MRXNPFEDSA-O. The full InChI is InChI=1S/C23H27N3O3/c1-5-25-17(4)26(15-22(27)24-16(3)18-10-8-7-9-11-18)21-14-19(12-13-20(21)25)23(28)29-6-2/h7-14,16H,5-6,15H2,1-4H3/p+1/t16-/m1/s1.
What are the key properties of ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate?
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 8829963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).