(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one

C28H28N2O4 — CID 1481439

IUPAC(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccccc1/C=C(/C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c1-32-25-10-6-5-9-23(25)18-24(22-7-3-2-4-8-22)28(31)30-15-13-29(14-16-30)19-21-11-12-26-27(17-21)34-20-33-26/h2-12,17-18H,13-16,19-20H2,1H3/b24-18+
InChIKeyZIGMPEAAWKJKFK-HKOYGPOVSA-N
MW456.54 g/mol
LogP4.31
Rot. Bonds6

About (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one (PubChem CID 1481439) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
PubChem CID1481439
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccccc1/C=C(/C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c1-32-25-10-6-5-9-23(25)18-24(22-7-3-2-4-8-22)28(31)30-15-13-29(14-16-30)19-21-11-12-26-27(17-21)34-20-33-26/h2-12,17-18H,13-16,19-20H2,1H3/b24-18+
InChIKeyZIGMPEAAWKJKFK-HKOYGPOVSA-N
XLogP4.31
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1311986
(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione
CID 108531592
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one
CID 72692928
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 46555322
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone
CID 42877320
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one (CID 1481439) is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one is COc1ccccc1/C=C(/C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1.
What is the InChIKey of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
The InChIKey is ZIGMPEAAWKJKFK-HKOYGPOVSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-32-25-10-6-5-9-23(25)18-24(22-7-3-2-4-8-22)28(31)30-15-13-29(14-16-30)19-21-11-12-26-27(17-21)34-20-33-26/h2-12,17-18H,13-16,19-20H2,1H3/b24-18+.
What are the key properties of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one has a molecular weight of 456.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 1481439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).