4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide

C23H30N4O5 — CID 55638800

IUPAC4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30N4O5/c1-3-32-22-17-20(27(29)30)19(16-21(22)31-2)23(28)24-10-7-11-25-12-14-26(15-13-25)18-8-5-4-6-9-18/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3,(H,24,28)
InChIKeyAZBBBQORWWRAHL-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.94
Rot. Bonds10

About 4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide

4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide (PubChem CID 55638800) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
PubChem CID55638800
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30N4O5/c1-3-32-22-17-20(27(29)30)19(16-21(22)31-2)23(28)24-10-7-11-25-12-14-26(15-13-25)18-8-5-4-6-9-18/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3,(H,24,28)
InChIKeyAZBBBQORWWRAHL-UHFFFAOYSA-N
XLogP2.94
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 30885156
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide
CID 36777770
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
3,4,5-triethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224516
N-[2-(benzylsulfamoyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55795890
4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16889252
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442
3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33133847
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide (CID 55638800) is 4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide is CCOc1cc([N+](=O)[O-])c(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of 4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The InChIKey is AZBBBQORWWRAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-3-32-22-17-20(27(29)30)19(16-21(22)31-2)23(28)24-10-7-11-25-12-14-26(15-13-25)18-8-5-4-6-9-18/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3,(H,24,28).
What are the key properties of 4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 55638800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).