1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C21H23N3O4 — CID 1377137

IUPAC1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESO=[N+]([O-])c1cc2c(cc1CN1CCN(C/C=C/c3ccccc3)CC1)OCO2
InChIInChI=1S/C21H23N3O4/c25-24(26)19-14-21-20(27-16-28-21)13-18(19)15-23-11-9-22(10-12-23)8-4-7-17-5-2-1-3-6-17/h1-7,13-14H,8-12,15-16H2/b7-4+
InChIKeyWYZVGISWGRQHQB-QPJJXVBHSA-N
MW381.43 g/mol
LogP3.15
Rot. Bonds6

About 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 1377137) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID1377137
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESO=[N+]([O-])c1cc2c(cc1CN1CCN(C/C=C/c3ccccc3)CC1)OCO2
InChIInChI=1S/C21H23N3O4/c25-24(26)19-14-21-20(27-16-28-21)13-18(19)15-23-11-9-22(10-12-23)8-4-7-17-5-2-1-3-6-17/h1-7,13-14H,8-12,15-16H2/b7-4+
InChIKeyWYZVGISWGRQHQB-QPJJXVBHSA-N
XLogP3.15
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.15
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'}

Analyze 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 1377136
(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 18104706
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine
CID 3324253
2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine
CID 30450105
1-(1,3-benzodioxol-5-ylsulfonyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 113098287
1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 55908855
2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 22199826
1-[(2-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377377
3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55626475
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 90695662
N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
CID 75514792

Frequently Asked Questions

What is the IUPAC name of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 1377137) is 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is O=[N+]([O-])c1cc2c(cc1CN1CCN(C/C=C/c3ccccc3)CC1)OCO2.
What is the InChIKey of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is WYZVGISWGRQHQB-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-24(26)19-14-21-20(27-16-28-21)13-18(19)15-23-11-9-22(10-12-23)8-4-7-17-5-2-1-3-6-17/h1-7,13-14H,8-12,15-16H2/b7-4+.
What are the key properties of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 381.43 g/mol, XLogP of 3.15, 6 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-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 1377137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).