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

C24H25N5O4 — CID 23967081

IUPACN-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H25N5O4/c1-33-22-7-3-2-6-19(22)17-26-24(30)18-9-10-20(21(16-18)29(31)32)27-12-14-28(15-13-27)23-8-4-5-11-25-23/h2-11,16H,12-15,17H2,1H3,(H,26,30)
InChIKeyLOFLOOCNMCVXTM-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.26
Rot. Bonds7

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

N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide (PubChem CID 23967081) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
PubChem CID23967081
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC NameN-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H25N5O4/c1-33-22-7-3-2-6-19(22)17-26-24(30)18-9-10-20(21(16-18)29(31)32)27-12-14-28(15-13-27)23-8-4-5-11-25-23/h2-11,16H,12-15,17H2,1H3,(H,26,30)
InChIKeyLOFLOOCNMCVXTM-UHFFFAOYSA-N
XLogP3.26
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide (CID 23967081) is N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide is COc1ccccc1CNC(=O)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The InChIKey is LOFLOOCNMCVXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-33-22-7-3-2-6-19(22)17-26-24(30)18-9-10-20(21(16-18)29(31)32)27-12-14-28(15-13-27)23-8-4-5-11-25-23/h2-11,16H,12-15,17H2,1H3,(H,26,30).
What are the key properties of N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide has a molecular weight of 447.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 23967081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).