4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide

C20H24N4O4 — CID 35784714

IUPAC4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide
SMILESCCOc1ccc(CN2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H24N4O4/c1-2-28-17-6-3-15(4-7-17)14-22-9-11-23(12-10-22)18-8-5-16(20(21)25)13-19(18)24(26)27/h3-8,13H,2,9-12,14H2,1H3,(H2,21,25)
InChIKeyGVGJKONSTKJWAT-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.41
Rot. Bonds7

About 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide

4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide (PubChem CID 35784714) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide
PubChem CID35784714
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide
SMILESCCOc1ccc(CN2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H24N4O4/c1-2-28-17-6-3-15(4-7-17)14-22-9-11-23(12-10-22)18-8-5-16(20(21)25)13-19(18)24(26)27/h3-8,13H,2,9-12,14H2,1H3,(H2,21,25)
InChIKeyGVGJKONSTKJWAT-UHFFFAOYSA-N
XLogP2.41
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858059
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone
CID 7439830
N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 46559624
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739279
4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 42949556

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide (CID 35784714) is 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide is CCOc1ccc(CN2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is GVGJKONSTKJWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-2-28-17-6-3-15(4-7-17)14-22-9-11-23(12-10-22)18-8-5-16(20(21)25)13-19(18)24(26)27/h3-8,13H,2,9-12,14H2,1H3,(H2,21,25).
What are the key properties of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide?
4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 384.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 35784714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).