4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide

C20H24N4O4 — CID 2196431

IUPAC4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O4/c1-3-28-19-9-4-15(14-18(19)24(26)27)20(25)21-16-5-7-17(8-6-16)23-12-10-22(2)11-13-23/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyAOEUKKNKQFFDTL-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.00
Rot. Bonds6

About 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide

4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 2196431) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
PubChem CID2196431
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O4/c1-3-28-19-9-4-15(14-18(19)24(26)27)20(25)21-16-5-7-17(8-6-16)23-12-10-22(2)11-13-23/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyAOEUKKNKQFFDTL-UHFFFAOYSA-N
XLogP3.00
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.00
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 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-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 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide (CID 2196431) is 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is AOEUKKNKQFFDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-28-19-9-4-15(14-18(19)24(26)27)20(25)21-16-5-7-17(8-6-16)23-12-10-22(2)11-13-23/h4-9,14H,3,10-13H2,1-2H3,(H,21,25).
What are the key properties of 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 384.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2196431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).