[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

C24H26N2O5 — CID 4786510

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc2c(c1)OCO2)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N2O5/c1-18(31-23(27)10-8-19-7-9-21-22(15-19)30-17-29-21)24(28)26-13-11-25(12-14-26)16-20-5-3-2-4-6-20/h2-10,15,18H,11-14,16-17H2,1H3
InChIKeyZRKQGHNUUPVSPB-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.70
Rot. Bonds6

About [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 4786510) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID4786510
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc2c(c1)OCO2)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N2O5/c1-18(31-23(27)10-8-19-7-9-21-22(15-19)30-17-29-21)24(28)26-13-11-25(12-14-26)16-20-5-3-2-4-6-20/h2-10,15,18H,11-14,16-17H2,1H3
InChIKeyZRKQGHNUUPVSPB-UHFFFAOYSA-N
XLogP2.70
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8936940
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623262
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 18269287
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724403
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate
CID 55355029
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43885330
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780656

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 4786510) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate is CC(OC(=O)C=Cc1ccc2c(c1)OCO2)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is ZRKQGHNUUPVSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-18(31-23(27)10-8-19-7-9-21-22(15-19)30-17-29-21)24(28)26-13-11-25(12-14-26)16-20-5-3-2-4-6-20/h2-10,15,18H,11-14,16-17H2,1H3.
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 4786510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).