1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one

C17H25N4O+ — CID 4079221

IUPAC1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one
SMILESCC(=O)C[n+]1c(N)n(CCN2CCCCC2)c2ccccc21
InChIInChI=1S/C17H24N4O/c1-14(22)13-21-16-8-4-3-7-15(16)20(17(21)18)12-11-19-9-5-2-6-10-19/h3-4,7-8,18H,2,5-6,9-13H2,1H3/p+1
InChIKeyASFSKLCPAUTFMM-UHFFFAOYSA-O
MW301.41 g/mol
LogP1.59
Rot. Bonds5

About 1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one

1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one (PubChem CID 4079221) has the molecular formula C17H25N4O+ and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one
PubChem CID4079221
Molecular FormulaC17H25N4O+
Molecular Weight301.41 g/mol
Exact Mass301.20
IUPAC Name1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one
SMILESCC(=O)C[n+]1c(N)n(CCN2CCCCC2)c2ccccc21
InChIInChI=1S/C17H24N4O/c1-14(22)13-21-16-8-4-3-7-15(16)20(17(21)18)12-11-19-9-5-2-6-10-19/h3-4,7-8,18H,2,5-6,9-13H2,1H3/p+1
InChIKeyASFSKLCPAUTFMM-UHFFFAOYSA-O
XLogP1.59
TPSA55.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.59
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

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
1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide
CID 14772822
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 2265068
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone
CID 7060423
(2S)-1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 6983833
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride
CID 163331957
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-amine;dihydrobromide
CID 44888796

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one?
The IUPAC name of 1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one (CID 4079221) is 1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one.
What is the SMILES notation for 1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one?
The canonical SMILES for 1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one is CC(=O)C[n+]1c(N)n(CCN2CCCCC2)c2ccccc21.
What is the InChIKey of 1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one?
The InChIKey is ASFSKLCPAUTFMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O/c1-14(22)13-21-16-8-4-3-7-15(16)20(17(21)18)12-11-19-9-5-2-6-10-19/h3-4,7-8,18H,2,5-6,9-13H2,1H3/p+1.
What are the key properties of 1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one?
1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one has a molecular weight of 301.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one is sourced from PubChem (CID 4079221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).