N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

C18H20N4O3 — CID 2966170

IUPACN-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20N4O3/c1-20-9-11-21(12-10-20)17-8-7-15(22(24)25)13-16(17)19-18(23)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,19,23)
InChIKeyYAJPGTFQZOVDPT-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.60
Rot. Bonds4

About N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (PubChem CID 2966170) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
PubChem CID2966170
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20N4O3/c1-20-9-11-21(12-10-20)17-8-7-15(22(24)25)13-16(17)19-18(23)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,19,23)
InChIKeyYAJPGTFQZOVDPT-UHFFFAOYSA-N
XLogP2.60
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.60
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

Benzamide, N-(3-nitrophenyl)-
CID 78503
4'-Nitrobenzanilide
CID 76930
N-(2-Methyl-5-nitrophenyl)benzamide
CID 269062
4-Nitro-N-(2-((4-nitrobenzoyl)amino)phenyl)benzamide
CID 3570851
N-(2-(Benzoylamino)-4-nitrophenyl)benzamide
CID 3655259
2'-Nitrobenzanilide
CID 69769
2-Chloro-4-fluoro-3-methyl-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 70679466
N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 723431
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-phenylethanone
CID 2837888
[4-(3-Morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2919874
N-(3-fluoro-4-methylphenyl)-4-{[3-(4-methylpiperidin-1-yl)propyl]amino}-3-nitrobenzamide
CID 16194192

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (CID 2966170) is N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The InChIKey is YAJPGTFQZOVDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-20-9-11-21(12-10-20)17-8-7-15(22(24)25)13-16(17)19-18(23)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,19,23).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide has a molecular weight of 340.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is sourced from PubChem (CID 2966170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).