1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone

C20H20N2O5 — CID 36886354

IUPAC1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20N2O5/c23-19(13-25-16-4-2-1-3-5-16)21-8-10-22(11-9-21)20(24)15-6-7-17-18(12-15)27-14-26-17/h1-7,12H,8-11,13-14H2
InChIKeyYJVPKQGWQBODPA-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.78
Rot. Bonds4

About 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone (PubChem CID 36886354) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
PubChem CID36886354
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20N2O5/c23-19(13-25-16-4-2-1-3-5-16)21-8-10-22(11-9-21)20(24)15-6-7-17-18(12-15)27-14-26-17/h1-7,12H,8-11,13-14H2
InChIKeyYJVPKQGWQBODPA-UHFFFAOYSA-N
XLogP1.78
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(1,3-benzodioxole-5-carbonyl)-1-(2-phenoxyacetyl)piperidine-4-carbohydrazide
CID 55631373
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone (CID 36886354) is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is YJVPKQGWQBODPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-19(13-25-16-4-2-1-3-5-16)21-8-10-22(11-9-21)20(24)15-6-7-17-18(12-15)27-14-26-17/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone?
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 368.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 36886354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).