N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide

C21H24N4O4 — CID 46654836

IUPACN-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccccc1CN1CCN(C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H24N4O4/c1-16-5-2-3-6-18(16)15-23-9-11-24(12-10-23)20(26)14-22-21(27)17-7-4-8-19(13-17)25(28)29/h2-8,13H,9-12,14-15H2,1H3,(H,22,27)
InChIKeyMJUHRRMGVBKHFX-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.98
Rot. Bonds6

About N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide

N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 46654836) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide
PubChem CID46654836
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccccc1CN1CCN(C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H24N4O4/c1-16-5-2-3-6-18(16)15-23-9-11-24(12-10-23)20(26)14-22-21(27)17-7-4-8-19(13-17)25(28)29/h2-8,13H,9-12,14-15H2,1H3,(H,22,27)
InChIKeyMJUHRRMGVBKHFX-UHFFFAOYSA-N
XLogP1.98
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.98
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'}

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Related Compounds

2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
3-nitro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974770
3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974769
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-3-nitrobenzamide
CID 27661299
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43017390
N-[2-(2-fluorophenyl)ethyl]-1-[2-[(3-nitrobenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 55848032
3-chloro-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 55395088
1-benzyl-3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
CID 27841214
3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide
CID 55682830
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide (CID 46654836) is N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide is Cc1ccccc1CN1CCN(C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is MJUHRRMGVBKHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-16-5-2-3-6-18(16)15-23-9-11-24(12-10-23)20(26)14-22-21(27)17-7-4-8-19(13-17)25(28)29/h2-8,13H,9-12,14-15H2,1H3,(H,22,27).
What are the key properties of N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 396.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 46654836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).