1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone

C21H24N2O3 — CID 113076112

IUPAC1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
SMILESCC(C)c1ccccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O3/c1-15(2)17-5-3-4-6-18(17)22-9-11-23(12-10-22)21(24)16-7-8-19-20(13-16)26-14-25-19/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyCUJIGFSOPHTDJQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.50
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone (PubChem CID 113076112) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
PubChem CID113076112
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
SMILESCC(C)c1ccccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O3/c1-15(2)17-5-3-4-6-18(17)22-9-11-23(12-10-22)21(24)16-7-8-19-20(13-16)26-14-25-19/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyCUJIGFSOPHTDJQ-UHFFFAOYSA-N
XLogP3.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
(4-fluorophenyl)-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076086
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 119944182

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone (CID 113076112) is 1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone is CC(C)c1ccccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is CUJIGFSOPHTDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15(2)17-5-3-4-6-18(17)22-9-11-23(12-10-22)21(24)16-7-8-19-20(13-16)26-14-25-19/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 3.50, 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-(2-propan-2-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 113076112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).