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

C22H28N4O5 — CID 30885156

IUPAC4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H28N4O5/c1-3-31-21-16-19(26(28)29)18(15-20(21)30-2)22(27)23-9-10-24-11-13-25(14-12-24)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H,23,27)
InChIKeyNWPKMEKZFYROCC-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.55
Rot. Bonds9

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

4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide (PubChem CID 30885156) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
PubChem CID30885156
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H28N4O5/c1-3-31-21-16-19(26(28)29)18(15-20(21)30-2)22(27)23-9-10-24-11-13-25(14-12-24)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H,23,27)
InChIKeyNWPKMEKZFYROCC-UHFFFAOYSA-N
XLogP2.55
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.55
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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Related Compounds

4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638800
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
2-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 747202
4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16889252
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
3,4,5-triethoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 42266222
N-[2-(benzylsulfamoyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55795890
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide
CID 36777770
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide (CID 30885156) is 4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide is CCOc1cc([N+](=O)[O-])c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of 4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is NWPKMEKZFYROCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-3-31-21-16-19(26(28)29)18(15-20(21)30-2)22(27)23-9-10-24-11-13-25(14-12-24)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H,23,27).
What are the key properties of 4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide?
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 428.49 g/mol, XLogP of 2.55, 9 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-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 30885156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).