3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide

C18H20N5O4+ — CID 7974769

IUPAC3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N5O4/c24-17(13-20-18(25)14-4-3-5-15(12-14)23(26)27)22-10-8-21(9-11-22)16-6-1-2-7-19-16/h1-7,12H,8-11,13H2,(H,20,25)/p+1
InChIKeyFLZIQKNRQOQAMX-UHFFFAOYSA-O
MW370.39 g/mol
LogP0.49
Rot. Bonds5

About 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide

3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide (PubChem CID 7974769) has the molecular formula C18H20N5O4+ and a molecular weight of 370.39 g/mol. Its IUPAC name is 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide
PubChem CID7974769
Molecular FormulaC18H20N5O4+
Molecular Weight370.39 g/mol
Exact Mass370.15
IUPAC Name3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N5O4/c24-17(13-20-18(25)14-4-3-5-15(12-14)23(26)27)22-10-8-21(9-11-22)16-6-1-2-7-19-16/h1-7,12H,8-11,13H2,(H,20,25)/p+1
InChIKeyFLZIQKNRQOQAMX-UHFFFAOYSA-O
XLogP0.49
TPSA109.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide 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

3-nitro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974770
N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide
CID 7470040
N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide
CID 46654836
3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 27809919
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-3-nitrobenzamide
CID 27661299
3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide
CID 55682830
3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264601
N-[2-(2-fluorophenyl)ethyl]-1-[2-[(3-nitrobenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 55848032
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843493
4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 59559663

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide (CID 7974769) is 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide is O=C(NCC(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is FLZIQKNRQOQAMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N5O4/c24-17(13-20-18(25)14-4-3-5-15(12-14)23(26)27)22-10-8-21(9-11-22)16-6-1-2-7-19-16/h1-7,12H,8-11,13H2,(H,20,25)/p+1.
What are the key properties of 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide?
3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 370.39 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 7974769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).