1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine

C18H21N3O3 — CID 727093

IUPAC1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1ccccc1N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21N3O3/c1-24-18-8-3-2-7-17(18)20-11-9-19(10-12-20)14-15-5-4-6-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyUJGZZEUCLNQJRT-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.93
Rot. Bonds5

About 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine

1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 727093) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID727093
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1ccccc1N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21N3O3/c1-24-18-8-3-2-7-17(18)20-11-9-19(10-12-20)14-15-5-4-6-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyUJGZZEUCLNQJRT-UHFFFAOYSA-N
XLogP2.93
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine (CID 727093) is 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine is COc1ccccc1N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is UJGZZEUCLNQJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-18-8-3-2-7-17(18)20-11-9-19(10-12-20)14-15-5-4-6-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine?
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 327.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 727093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).