4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide

C18H22N5O3+ — CID 7388415

IUPAC4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide
SMILESCc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O3/c1-13-4-3-7-19-17(13)20-18(24)14-5-6-15(16(12-14)23(25)26)22-10-8-21(2)9-11-22/h3-7,12H,8-11H2,1-2H3,(H,19,20,24)/p+1
InChIKeyABTLLNZNERBIFD-UHFFFAOYSA-O
MW356.41 g/mol
LogP0.89
Rot. Bonds4

About 4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide

4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide (PubChem CID 7388415) has the molecular formula C18H22N5O3+ and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide
PubChem CID7388415
Molecular FormulaC18H22N5O3+
Molecular Weight356.41 g/mol
Exact Mass356.17
IUPAC Name4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide
SMILESCc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O3/c1-13-4-3-7-19-17(13)20-18(24)14-5-6-15(16(12-14)23(25)26)22-10-8-21(2)9-11-22/h3-7,12H,8-11H2,1-2H3,(H,19,20,24)/p+1
InChIKeyABTLLNZNERBIFD-UHFFFAOYSA-O
XLogP0.89
TPSA92.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
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

[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921
N-(3-hydroxy-2-pyridinyl)-4-methyl-3-nitrobenzamide
CID 30159469
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407
1-(4-benzoyl-2-nitrophenyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55829453
4-amino-3-chloro-N-(3-methyl-2-pyridinyl)-5-nitrobenzamide
CID 62152357
N-(3-methyl-2-pyridinyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 35031896
N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
CID 7319845
3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide
CID 30182851
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide?
The IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide (CID 7388415) is 4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide is Cc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide?
The InChIKey is ABTLLNZNERBIFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N5O3/c1-13-4-3-7-19-17(13)20-18(24)14-5-6-15(16(12-14)23(25)26)22-10-8-21(2)9-11-22/h3-7,12H,8-11H2,1-2H3,(H,19,20,24)/p+1.
What are the key properties of 4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide?
4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide has a molecular weight of 356.41 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide is sourced from PubChem (CID 7388415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).