1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one

C14H20N3O+ — CID 40524205

IUPAC1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
SMILESCCCCn1c(N)[n+](CC(C)=O)c2ccccc21
InChIInChI=1S/C14H19N3O/c1-3-4-9-16-12-7-5-6-8-13(12)17(14(16)15)10-11(2)18/h5-8,15H,3-4,9-10H2,1-2H3/p+1
InChIKeySLFOKPCHWQVFAN-UHFFFAOYSA-O
MW246.33 g/mol
LogP1.90
Rot. Bonds5

About 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one

1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one (PubChem CID 40524205) has the molecular formula C14H20N3O+ and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
PubChem CID40524205
Molecular FormulaC14H20N3O+
Molecular Weight246.33 g/mol
Exact Mass246.16
IUPAC Name1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
SMILESCCCCn1c(N)[n+](CC(C)=O)c2ccccc21
InChIInChI=1S/C14H19N3O/c1-3-4-9-16-12-7-5-6-8-13(12)17(14(16)15)10-11(2)18/h5-8,15H,3-4,9-10H2,1-2H3/p+1
InChIKeySLFOKPCHWQVFAN-UHFFFAOYSA-O
XLogP1.90
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.90
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

1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one
CID 4079221
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
CID 4022123
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate
CID 118753780
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 2068605
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride
CID 163331957
2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
CID 44656921

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one?
The IUPAC name of 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one (CID 40524205) is 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one.
What is the SMILES notation for 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one?
The canonical SMILES for 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one is CCCCn1c(N)[n+](CC(C)=O)c2ccccc21.
What is the InChIKey of 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one?
The InChIKey is SLFOKPCHWQVFAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3O/c1-3-4-9-16-12-7-5-6-8-13(12)17(14(16)15)10-11(2)18/h5-8,15H,3-4,9-10H2,1-2H3/p+1.
What are the key properties of 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one?
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one has a molecular weight of 246.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one is sourced from PubChem (CID 40524205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).