methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate

C19H20N4O7 — CID 132593818

IUPACmethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O7/c1-29-15-5-3-14(4-6-15)20-7-9-21(10-8-20)18-16(22(25)26)11-13(19(24)30-2)12-17(18)23(27)28/h3-6,11-12H,7-10H2,1-2H3
InChIKeyROQRWDHNJWPJGG-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.62
Rot. Bonds6

About methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate

methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate (PubChem CID 132593818) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
PubChem CID132593818
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC Namemethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O7/c1-29-15-5-3-14(4-6-15)20-7-9-21(10-8-20)18-16(22(25)26)11-13(19(24)30-2)12-17(18)23(27)28/h3-6,11-12H,7-10H2,1-2H3
InChIKeyROQRWDHNJWPJGG-UHFFFAOYSA-N
XLogP2.62
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22198635
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
CID 55437017
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19181372
1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 31758345
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate?
The IUPAC name of methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate (CID 132593818) is methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate.
What is the SMILES notation for methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate?
The canonical SMILES for methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate?
The InChIKey is ROQRWDHNJWPJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7/c1-29-15-5-3-14(4-6-15)20-7-9-21(10-8-20)18-16(22(25)26)11-13(19(24)30-2)12-17(18)23(27)28/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate?
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate has a molecular weight of 416.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate is sourced from PubChem (CID 132593818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).