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

C19H23N4O3+ — CID 2196166

IUPAC2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-14-17(4-3-5-18(14)23(25)26)19(24)20-15-6-8-16(9-7-15)22-12-10-21(2)11-13-22/h3-9H,10-13H2,1-2H3,(H,20,24)/p+1
InChIKeyZONNCUWSCRGCBB-UHFFFAOYSA-O
MW355.42 g/mol
LogP1.49
Rot. Bonds4

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

2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 2196166) has the molecular formula C19H23N4O3+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
PubChem CID2196166
Molecular FormulaC19H23N4O3+
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-14-17(4-3-5-18(14)23(25)26)19(24)20-15-6-8-16(9-7-15)22-12-10-21(2)11-13-22/h3-9H,10-13H2,1-2H3,(H,20,24)/p+1
InChIKeyZONNCUWSCRGCBB-UHFFFAOYSA-O
XLogP1.49
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
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-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951924
2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 17102844
2-methyl-3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318254
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110015
N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
CID 884405

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide (CID 2196166) is 2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is ZONNCUWSCRGCBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O3/c1-14-17(4-3-5-18(14)23(25)26)19(24)20-15-6-8-16(9-7-15)22-12-10-21(2)11-13-22/h3-9H,10-13H2,1-2H3,(H,20,24)/p+1.
What are the key properties of 2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide?
2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 355.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2196166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).