N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide

C24H25N5O3 — CID 15996919

IUPACN-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H25N5O3/c1-18-5-7-19(8-6-18)17-26-24(30)20-9-10-21(22(16-20)29(31)32)27-12-14-28(15-13-27)23-4-2-3-11-25-23/h2-11,16H,12-15,17H2,1H3,(H,26,30)
InChIKeyWSPFRKZILJKRKT-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.55
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide

N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide (PubChem CID 15996919) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
PubChem CID15996919
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC NameN-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H25N5O3/c1-18-5-7-19(8-6-18)17-26-24(30)20-9-10-21(22(16-20)29(31)32)27-12-14-28(15-13-27)23-4-2-3-11-25-23/h2-11,16H,12-15,17H2,1H3,(H,26,30)
InChIKeyWSPFRKZILJKRKT-UHFFFAOYSA-N
XLogP3.55
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide (CID 15996919) is N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide is Cc1ccc(CNC(=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The InChIKey is WSPFRKZILJKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-18-5-7-19(8-6-18)17-26-24(30)20-9-10-21(22(16-20)29(31)32)27-12-14-28(15-13-27)23-4-2-3-11-25-23/h2-11,16H,12-15,17H2,1H3,(H,26,30).
What are the key properties of N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide has a molecular weight of 431.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 15996919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).