2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone

C14H20N3O+ — CID 170860268

IUPAC2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
SMILESCCn1c(C)[n+](CC)c2ccc(C(=O)CN)cc21
InChIInChI=1S/C14H20N3O/c1-4-16-10(3)17(5-2)13-8-11(14(18)9-15)6-7-12(13)16/h6-8H,4-5,9,15H2,1-3H3/q+1
InChIKeyPMZZRHRCWDRKLM-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.42
Rot. Bonds4

About 2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone

2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone (PubChem CID 170860268) has the molecular formula C14H20N3O+ and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
PubChem CID170860268
Molecular FormulaC14H20N3O+
Molecular Weight246.33 g/mol
Exact Mass246.16
IUPAC Name2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
SMILESCCn1c(C)[n+](CC)c2ccc(C(=O)CN)cc21
InChIInChI=1S/C14H20N3O/c1-4-16-10(3)17(5-2)13-8-11(14(18)9-15)6-7-12(13)16/h6-8H,4-5,9,15H2,1-3H3/q+1
InChIKeyPMZZRHRCWDRKLM-UHFFFAOYSA-N
XLogP1.42
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.42
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

N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide
CID 158240162
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 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829747
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
CID 13449953
ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829851

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone?
The IUPAC name of 2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone (CID 170860268) is 2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone.
What is the SMILES notation for 2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone?
The canonical SMILES for 2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone is CCn1c(C)[n+](CC)c2ccc(C(=O)CN)cc21.
What is the InChIKey of 2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone?
The InChIKey is PMZZRHRCWDRKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O/c1-4-16-10(3)17(5-2)13-8-11(14(18)9-15)6-7-12(13)16/h6-8H,4-5,9,15H2,1-3H3/q+1.
What are the key properties of 2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone?
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone has a molecular weight of 246.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone is sourced from PubChem (CID 170860268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).