1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine

C19H21N3O4 — CID 1126293

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H21N3O4/c23-22(24)17-4-1-15(2-5-17)12-20-7-9-21(10-8-20)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2
InChIKeyYBVYBXITRCVUEC-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.64
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 1126293) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID1126293
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H21N3O4/c23-22(24)17-4-1-15(2-5-17)12-20-7-9-21(10-8-20)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2
InChIKeyYBVYBXITRCVUEC-UHFFFAOYSA-N
XLogP2.64
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine (CID 1126293) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is YBVYBXITRCVUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-22(24)17-4-1-15(2-5-17)12-20-7-9-21(10-8-20)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 355.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1126293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).