1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one

C16H20N2O4 — CID 36869549

IUPAC1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O4/c1-2-3-15(19)17-6-8-18(9-7-17)16(20)12-4-5-13-14(10-12)22-11-21-13/h4-5,10H,2-3,6-9,11H2,1H3
InChIKeyBUGBESFHEXKNLZ-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.50
Rot. Bonds3

About 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 36869549) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID36869549
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O4/c1-2-3-15(19)17-6-8-18(9-7-17)16(20)12-4-5-13-14(10-12)22-11-21-13/h4-5,10H,2-3,6-9,11H2,1H3
InChIKeyBUGBESFHEXKNLZ-UHFFFAOYSA-N
XLogP1.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]butan-1-one
CID 110799991
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800633
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110422667
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108536946
3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119703481
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
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
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one (CID 36869549) is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is BUGBESFHEXKNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-2-3-15(19)17-6-8-18(9-7-17)16(20)12-4-5-13-14(10-12)22-11-21-13/h4-5,10H,2-3,6-9,11H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one?
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 304.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 36869549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).