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

C22H26N5O3+ — CID 2265068

IUPAC2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
SMILESNc1n(CCN2CCCCC2)c2ccccc2[n+]1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N5O3/c23-22-25(14-13-24-11-4-1-5-12-24)19-9-2-3-10-20(19)26(22)16-21(28)17-7-6-8-18(15-17)27(29)30/h2-3,6-10,15,23H,1,4-5,11-14,16H2/p+1
InChIKeyWUPRQQSXICDUSQ-UHFFFAOYSA-O
MW408.48 g/mol
LogP2.79
Rot. Bonds7

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

2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone (PubChem CID 2265068) has the molecular formula C22H26N5O3+ and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
PubChem CID2265068
Molecular FormulaC22H26N5O3+
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
SMILESNc1n(CCN2CCCCC2)c2ccccc2[n+]1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N5O3/c23-22-25(14-13-24-11-4-1-5-12-24)19-9-2-3-10-20(19)26(22)16-21(28)17-7-6-8-18(15-17)27(29)30/h2-3,6-10,15,23H,1,4-5,11-14,16H2/p+1
InChIKeyWUPRQQSXICDUSQ-UHFFFAOYSA-O
XLogP2.79
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one
CID 4079221
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 53352017
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone
CID 4204644
ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 159428795
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride
CID 18766249
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone (CID 2265068) is 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone is Nc1n(CCN2CCCCC2)c2ccccc2[n+]1CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The InChIKey is WUPRQQSXICDUSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O3/c23-22-25(14-13-24-11-4-1-5-12-24)19-9-2-3-10-20(19)26(22)16-21(28)17-7-6-8-18(15-17)27(29)30/h2-3,6-10,15,23H,1,4-5,11-14,16H2/p+1.
What are the key properties of 2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone has a molecular weight of 408.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-nitrophenyl)ethanone is sourced from PubChem (CID 2265068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).