1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine

C18H21N3O3 — CID 58723413

IUPAC1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
SMILESCOc1ccc(N2CCN(c3ccc([N+](=O)[O-])c(C)c3)CC2)cc1
InChIInChI=1S/C18H21N3O3/c1-14-13-16(5-8-18(14)21(22)23)20-11-9-19(10-12-20)15-3-6-17(24-2)7-4-15/h3-8,13H,9-12H2,1-2H3
InChIKeyFZSRLXNJEJPTEJ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.24
Rot. Bonds4

About 1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine

1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine (PubChem CID 58723413) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
PubChem CID58723413
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
SMILESCOc1ccc(N2CCN(c3ccc([N+](=O)[O-])c(C)c3)CC2)cc1
InChIInChI=1S/C18H21N3O3/c1-14-13-16(5-8-18(14)21(22)23)20-11-9-19(10-12-20)15-3-6-17(24-2)7-4-15/h3-8,13H,9-12H2,1-2H3
InChIKeyFZSRLXNJEJPTEJ-UHFFFAOYSA-N
XLogP3.24
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine
CID 126838500
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
CID 19032451
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
CID 133424017
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine (CID 58723413) is 1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine is COc1ccc(N2CCN(c3ccc([N+](=O)[O-])c(C)c3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine?
The InChIKey is FZSRLXNJEJPTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-14-13-16(5-8-18(14)21(22)23)20-11-9-19(10-12-20)15-3-6-17(24-2)7-4-15/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine?
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine has a molecular weight of 327.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine is sourced from PubChem (CID 58723413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).