1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine

C18H19N3O4 — CID 791323

IUPAC1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2
InChIInChI=1S/C18H19N3O4/c22-21(23)16-11-18-17(24-13-25-18)10-14(16)12-19-6-8-20(9-7-19)15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-13H2
InChIKeyIBQQPXWQLSZVTE-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.65
Rot. Bonds4

About 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine

1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine (PubChem CID 791323) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine
PubChem CID791323
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2
InChIInChI=1S/C18H19N3O4/c22-21(23)16-11-18-17(24-13-25-18)10-14(16)12-19-6-8-20(9-7-19)15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-13H2
InChIKeyIBQQPXWQLSZVTE-UHFFFAOYSA-N
XLogP2.65
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
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

1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-nitrobenzyl)piperazine
CID 1126293
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine
CID 791168
1-(2-Fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1069651
4-Benzyl-1-(4,5-dimethoxy-2-nitrobenzyl)piperidine
CID 1377125
1-Ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 2173537
4-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-1-methyl-3-nitroquinolin-2(1H)-one
CID 3619198
1-[1-(6-Nitro-benzo[1,3]dioxol-5-ylmethyl)-piperidin-4-yl]-1,3-dihydro-benzoimidazol-2-one
CID 10408431
1-(1,3-Benzodioxol-5-ylmethyl)-4-[3-(3-nitrophenyl)acryloyl]piperazine
CID 1346717
N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 691620
1-Methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 791321
1-((2H-1,3-Benzodioxol-5-yl)methyl)-4-phenylpiperazine
CID 765879
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine
CID 791274

Frequently Asked Questions

What is the IUPAC name of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine?
The IUPAC name of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine (CID 791323) is 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine is O=[N+]([O-])c1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2.
What is the InChIKey of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine?
The InChIKey is IBQQPXWQLSZVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-21(23)16-11-18-17(24-13-25-18)10-14(16)12-19-6-8-20(9-7-19)15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-13H2.
What are the key properties of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine?
1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine has a molecular weight of 341.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine is sourced from PubChem (CID 791323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).