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

C20H25N4O4+ — CID 2196430

IUPAC4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CC[NH+](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)/p+1
InChIKeyAOEUKKNKQFFDTL-UHFFFAOYSA-O
MW385.44 g/mol
LogP1.58
Rot. Bonds6

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

4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 2196430) has the molecular formula C20H25N4O4+ and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
PubChem CID2196430
Molecular FormulaC20H25N4O4+
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CC[NH+](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)/p+1
InChIKeyAOEUKKNKQFFDTL-UHFFFAOYSA-O
XLogP1.58
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 2959388
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057
4-ethoxy-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 21230245
4-ethoxy-3-nitro-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35614054
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336
3-chloro-4-methoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6964895
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957323
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17318084
4-ethoxy-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 100524767
4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 46817628
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 17092794

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide (CID 2196430) is 4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is AOEUKKNKQFFDTL-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide?
4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 385.44 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2196430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).