3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one

C21H22N2O4 — CID 17479881

IUPAC3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22N2O4/c24-20(9-7-16-6-8-18-19(14-16)27-15-26-18)22-10-12-23(13-11-22)21(25)17-4-2-1-3-5-17/h1-6,8,14H,7,9-13,15H2
InChIKeyHSSLYMMMAIQHJR-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.33
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one

3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one (PubChem CID 17479881) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
PubChem CID17479881
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22N2O4/c24-20(9-7-16-6-8-18-19(14-16)27-15-26-18)22-10-12-23(13-11-22)21(25)17-4-2-1-3-5-17/h1-6,8,14H,7,9-13,15H2
InChIKeyHSSLYMMMAIQHJR-UHFFFAOYSA-N
XLogP2.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108536946
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 46462047
3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 55716469
3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 46464755
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110368853
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzoylpiperidine-4-carboxamide
CID 110615621
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one (CID 17479881) is 3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one?
The InChIKey is HSSLYMMMAIQHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-20(9-7-16-6-8-18-19(14-16)27-15-26-18)22-10-12-23(13-11-22)21(25)17-4-2-1-3-5-17/h1-6,8,14H,7,9-13,15H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one has a molecular weight of 366.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 17479881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).