1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone

C20H21N3O5 — CID 1344475

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21N3O5/c24-20(12-16-3-1-2-4-17(16)23(25)26)22-9-7-21(8-10-22)13-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2
InChIKeySUUUPCNXIRIUBW-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.21
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 1344475) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID1344475
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21N3O5/c24-20(12-16-3-1-2-4-17(16)23(25)26)22-9-7-21(8-10-22)13-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2
InChIKeySUUUPCNXIRIUBW-UHFFFAOYSA-N
XLogP2.21
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.21
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-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (CID 1344475) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is SUUUPCNXIRIUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-20(12-16-3-1-2-4-17(16)23(25)26)22-9-7-21(8-10-22)13-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 383.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 1344475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).