1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone

C15H18N2O3 — CID 17105175

IUPAC1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H18N2O3/c1-2-5-16-6-8-17(9-7-16)15(18)12-3-4-13-14(10-12)20-11-19-13/h2-4,10H,1,5-9,11H2
InChIKeyPHBPSGRETDQFQH-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.36
Rot. Bonds3

About 1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone

1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone (PubChem CID 17105175) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
PubChem CID17105175
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H18N2O3/c1-2-5-16-6-8-17(9-7-16)15(18)12-3-4-13-14(10-12)20-11-19-13/h2-4,10H,1,5-9,11H2
InChIKeyPHBPSGRETDQFQH-UHFFFAOYSA-N
XLogP1.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
(8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7682566
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone (CID 17105175) is 1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone is C=CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone?
The InChIKey is PHBPSGRETDQFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-5-16-6-8-17(9-7-16)15(18)12-3-4-13-14(10-12)20-11-19-13/h2-4,10H,1,5-9,11H2.
What are the key properties of 1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone has a molecular weight of 274.32 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone is sourced from PubChem (CID 17105175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).