1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone

C15H20N2O3 — CID 37299966

IUPAC1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H20N2O3/c1-11(2)16-5-7-17(8-6-16)15(18)12-3-4-13-14(9-12)20-10-19-13/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyIXOXTQKMRFHQGD-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.58
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone

1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 37299966) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID37299966
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H20N2O3/c1-11(2)16-5-7-17(8-6-16)15(18)12-3-4-13-14(9-12)20-10-19-13/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyIXOXTQKMRFHQGD-UHFFFAOYSA-N
XLogP1.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119703481
1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076112
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
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone (CID 37299966) is 1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is IXOXTQKMRFHQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)16-5-7-17(8-6-16)15(18)12-3-4-13-14(9-12)20-10-19-13/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 276.34 g/mol, XLogP of 1.58, 2 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-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 37299966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).