2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone

C18H20N3O+ — CID 4172537

IUPAC2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
SMILESCCn1c(N)[n+](CC(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C18H19N3O/c1-3-20-15-6-4-5-7-16(15)21(18(20)19)12-17(22)14-10-8-13(2)9-11-14/h4-11,19H,3,12H2,1-2H3/p+1
InChIKeyNBGGTZSABUHPTR-UHFFFAOYSA-O
MW294.38 g/mol
LogP2.72
Rot. Bonds4

About 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone

2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone (PubChem CID 4172537) has the molecular formula C18H20N3O+ and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
PubChem CID4172537
Molecular FormulaC18H20N3O+
Molecular Weight294.38 g/mol
Exact Mass294.16
IUPAC Name2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
SMILESCCn1c(N)[n+](CC(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C18H19N3O/c1-3-20-15-6-4-5-7-16(15)21(18(20)19)12-17(22)14-10-8-13(2)9-11-14/h4-11,19H,3,12H2,1-2H3/p+1
InChIKeyNBGGTZSABUHPTR-UHFFFAOYSA-O
XLogP2.72
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 5172498
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
CID 126957002
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 76901109
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
CID 4002263
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone (CID 4172537) is 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone is CCn1c(N)[n+](CC(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is NBGGTZSABUHPTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O/c1-3-20-15-6-4-5-7-16(15)21(18(20)19)12-17(22)14-10-8-13(2)9-11-14/h4-11,19H,3,12H2,1-2H3/p+1.
What are the key properties of 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 294.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 4172537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).