2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide

C19H20N4O4 — CID 87020739

IUPAC2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20N4O4/c1-20-18(24)16-13-15(23(26)27)7-8-17(16)21-9-11-22(12-10-21)19(25)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,24)
InChIKeyKJNMMYDZUKUJSS-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.92
Rot. Bonds4

About 2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide

2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide (PubChem CID 87020739) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
PubChem CID87020739
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20N4O4/c1-20-18(24)16-13-15(23(26)27)7-8-17(16)21-9-11-22(12-10-21)19(25)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,24)
InChIKeyKJNMMYDZUKUJSS-UHFFFAOYSA-N
XLogP1.92
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 58425640
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
CID 133499059
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 166233068
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87021037
N-[3-(methylcarbamoyl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 18084314
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020776
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide (CID 87020739) is 2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide?
The InChIKey is KJNMMYDZUKUJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-20-18(24)16-13-15(23(26)27)7-8-17(16)21-9-11-22(12-10-21)19(25)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,24).
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide?
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide has a molecular weight of 368.39 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 87020739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).