N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide

C25H24N4O5 — CID 1253915

IUPACN-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H24N4O5/c1-34-23-12-7-19(17-22(23)29(32)33)24(30)26-20-8-10-21(11-9-20)27-13-15-28(16-14-27)25(31)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,26,30)
InChIKeyYPDNPMKGMDEINC-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.82
Rot. Bonds6

About N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 1253915) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID1253915
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H24N4O5/c1-34-23-12-7-19(17-22(23)29(32)33)24(30)26-20-8-10-21(11-9-20)27-13-15-28(16-14-27)25(31)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,26,30)
InChIKeyYPDNPMKGMDEINC-UHFFFAOYSA-N
XLogP3.82
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide 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-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide (CID 1253915) is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is YPDNPMKGMDEINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-34-23-12-7-19(17-22(23)29(32)33)24(30)26-20-8-10-21(11-9-20)27-13-15-28(16-14-27)25(31)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,26,30).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide?
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 460.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1253915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).