2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone

C22H26FN4O+ — CID 76901109

IUPAC2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
SMILESNc1n(CCN2CCCCC2)c2ccccc2[n+]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O/c23-18-10-8-17(9-11-18)21(28)16-27-20-7-3-2-6-19(20)26(22(27)24)15-14-25-12-4-1-5-13-25/h2-3,6-11,24H,1,4-5,12-16H2/p+1
InChIKeySGKWODQMEJXXHX-UHFFFAOYSA-O
MW381.48 g/mol
LogP3.02
Rot. Bonds6

About 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone

2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 76901109) has the molecular formula C22H26FN4O+ and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID76901109
Molecular FormulaC22H26FN4O+
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
SMILESNc1n(CCN2CCCCC2)c2ccccc2[n+]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O/c23-18-10-8-17(9-11-18)21(28)16-27-20-7-3-2-6-19(20)26(22(27)24)15-14-25-12-4-1-5-13-25/h2-3,6-11,24H,1,4-5,12-16H2/p+1
InChIKeySGKWODQMEJXXHX-UHFFFAOYSA-O
XLogP3.02
TPSA55.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.02
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

1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one
CID 4079221
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 2265068
1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide
CID 14772822
1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone
CID 7060423
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
CID 72549386
(2S)-1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 6983833
2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 5038588
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride
CID 163331957

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone (CID 76901109) is 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone is Nc1n(CCN2CCCCC2)c2ccccc2[n+]1CC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is SGKWODQMEJXXHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25FN4O/c23-18-10-8-17(9-11-18)21(28)16-27-20-7-3-2-6-19(20)26(22(27)24)15-14-25-12-4-1-5-13-25/h2-3,6-11,24H,1,4-5,12-16H2/p+1.
What are the key properties of 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 381.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 76901109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).