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

C20H22N4O4 — CID 1372843

IUPACN-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1
InChIInChI=1S/C20H22N4O4/c1-14-18(4-3-5-19(14)24(27)28)20(26)21-16-6-8-17(9-7-16)23-12-10-22(11-13-23)15(2)25/h3-9H,10-13H2,1-2H3,(H,21,26)
InChIKeyGYCKNZYHCBQMFM-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.82
Rot. Bonds4

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

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 1372843) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
PubChem CID1372843
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1
InChIInChI=1S/C20H22N4O4/c1-14-18(4-3-5-19(14)24(27)28)20(26)21-16-6-8-17(9-7-16)23-12-10-22(11-13-23)15(2)25/h3-9H,10-13H2,1-2H3,(H,21,26)
InChIKeyGYCKNZYHCBQMFM-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': '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

2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 1421551
2-methyl-3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358448
2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196166
2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951924
2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110015
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318254
2-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050169
2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 17102844
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide (CID 1372843) is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is GYCKNZYHCBQMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-14-18(4-3-5-19(14)24(27)28)20(26)21-16-6-8-17(9-7-16)23-12-10-22(11-13-23)15(2)25/h3-9H,10-13H2,1-2H3,(H,21,26).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide?
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-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-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 1372843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).