N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide

C20H22N4O4 — CID 7345547

IUPACN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C20H22N4O4/c1-14-13-16(7-8-18(14)24(27)28)20(26)21-17-5-3-4-6-19(17)23-11-9-22(10-12-23)15(2)25/h3-8,13H,9-12H2,1-2H3,(H,21,26)
InChIKeyRRLSZOJVNUGXJA-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.82
Rot. Bonds4

About N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide

N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 7345547) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID7345547
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C20H22N4O4/c1-14-13-16(7-8-18(14)24(27)28)20(26)21-17-5-3-4-6-19(17)23-11-9-22(10-12-23)15(2)25/h3-8,13H,9-12H2,1-2H3,(H,21,26)
InChIKeyRRLSZOJVNUGXJA-UHFFFAOYSA-N
XLogP2.82
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.82
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

3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 40612524
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 7346441
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
N-[2-(4-acetylpiperazin-1-yl)phenyl]naphthalene-2-carboxamide
CID 6458409
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 2971790
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 2976682
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide
CID 23937573
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide (CID 7345547) is N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide is CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is RRLSZOJVNUGXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-14-13-16(7-8-18(14)24(27)28)20(26)21-17-5-3-4-6-19(17)23-11-9-22(10-12-23)15(2)25/h3-8,13H,9-12H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide?
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 382.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 7345547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).