1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one

C22H24N2O4 — CID 110368853

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CN1CCN(C(=O)CCc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O4/c25-19(18-7-8-20-21(14-18)28-16-27-20)15-23-10-12-24(13-11-23)22(26)9-6-17-4-2-1-3-5-17/h1-5,7-8,14H,6,9-13,15-16H2
InChIKeyQWRCLHKNNNFZOU-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.38
Rot. Bonds6

About 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one

1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 110368853) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID110368853
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CN1CCN(C(=O)CCc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O4/c25-19(18-7-8-20-21(14-18)28-16-27-20)15-23-10-12-24(13-11-23)22(26)9-6-17-4-2-1-3-5-17/h1-5,7-8,14H,6,9-13,15-16H2
InChIKeyQWRCLHKNNNFZOU-UHFFFAOYSA-N
XLogP2.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1-[4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110366529
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368849
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-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 110368734
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108536946
N-benzyl-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 110368764
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 110368853) is 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one is O=C(CN1CCN(C(=O)CCc2ccccc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is QWRCLHKNNNFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-19(18-7-8-20-21(14-18)28-16-27-20)15-23-10-12-24(13-11-23)22(26)9-6-17-4-2-1-3-5-17/h1-5,7-8,14H,6,9-13,15-16H2.
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 380.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 110368853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).