2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone

C16H15ClN3O+ — CID 3917059

IUPAC2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
SMILESC[n+]1c(N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C16H14ClN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3/p+1
InChIKeyJMTJJCUAYVXGER-UHFFFAOYSA-O
MW300.77 g/mol
LogP2.58
Rot. Bonds3

About 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone

2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone (PubChem CID 3917059) has the molecular formula C16H15ClN3O+ and a molecular weight of 300.77 g/mol. Its IUPAC name is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
PubChem CID3917059
Molecular FormulaC16H15ClN3O+
Molecular Weight300.77 g/mol
Exact Mass300.09
IUPAC Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
SMILESC[n+]1c(N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C16H14ClN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3/p+1
InChIKeyJMTJJCUAYVXGER-UHFFFAOYSA-O
XLogP2.58
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.58
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-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 44656649
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
CID 44657775
methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
CID 44655639
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide
CID 44654834
2-[2-(4-chlorobenzoyl)benzimidazol-1-yl]-1-phenylethanone
CID 51032263
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
CID 44889187
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine
CID 7272388
1-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylpyrimido[1,2-a]benzimidazol-4-one
CID 16767176

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone (CID 3917059) is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone is C[n+]1c(N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone?
The InChIKey is JMTJJCUAYVXGER-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14ClN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3/p+1.
What are the key properties of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone?
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone has a molecular weight of 300.77 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 3917059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).