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

C17H22N2O4 — CID 42896626

IUPAC1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H22N2O4/c1-3-12(2)16(20)18-6-8-19(9-7-18)17(21)13-4-5-14-15(10-13)23-11-22-14/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyPKWPTWTVKJJZOW-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.75
Rot. Bonds3

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

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 42896626) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
PubChem CID42896626
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H22N2O4/c1-3-12(2)16(20)18-6-8-19(9-7-18)17(21)13-4-5-14-15(10-13)23-11-22-14/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyPKWPTWTVKJJZOW-UHFFFAOYSA-N
XLogP1.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 22593990
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119703481
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-ethylbutanamide
CID 110821563
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one (CID 42896626) is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is PKWPTWTVKJJZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-12(2)16(20)18-6-8-19(9-7-18)17(21)13-4-5-14-15(10-13)23-11-22-14/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one?
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 318.37 g/mol, XLogP of 1.75, 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]-2-methylbutan-1-one is sourced from PubChem (CID 42896626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).