ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate

C13H18N3O2+ — CID 3380342

IUPACethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1c(N)n(CC)c2ccccc21
InChIInChI=1S/C13H17N3O2/c1-3-15-10-7-5-6-8-11(10)16(13(15)14)9-12(17)18-4-2/h5-8,14H,3-4,9H2,1-2H3/p+1
InChIKeyASKCCXNUNOWUMW-UHFFFAOYSA-O
MW248.31 g/mol
LogP1.09
Rot. Bonds4

About ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate

ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate (PubChem CID 3380342) has the molecular formula C13H18N3O2+ and a molecular weight of 248.31 g/mol. Its IUPAC name is ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
PubChem CID3380342
Molecular FormulaC13H18N3O2+
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1c(N)n(CC)c2ccccc21
InChIInChI=1S/C13H17N3O2/c1-3-15-10-7-5-6-8-11(10)16(13(15)14)9-12(17)18-4-2/h5-8,14H,3-4,9H2,1-2H3/p+1
InChIKeyASKCCXNUNOWUMW-UHFFFAOYSA-O
XLogP1.09
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.09
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 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
CID 2858267
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
CID 126958140
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide
CID 87323985
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
CID 126957002
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate (CID 3380342) is ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate is CCOC(=O)C[n+]1c(N)n(CC)c2ccccc21.
What is the InChIKey of ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate?
The InChIKey is ASKCCXNUNOWUMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O2/c1-3-15-10-7-5-6-8-11(10)16(13(15)14)9-12(17)18-4-2/h5-8,14H,3-4,9H2,1-2H3/p+1.
What are the key properties of ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate?
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate has a molecular weight of 248.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate is sourced from PubChem (CID 3380342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).