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

C28H28N2O4 — CID 1311986

IUPAC(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccc(/C=C(/C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H28N2O4/c1-32-24-10-7-21(8-11-24)17-25(23-5-3-2-4-6-23)28(31)30-15-13-29(14-16-30)19-22-9-12-26-27(18-22)34-20-33-26/h2-12,17-18H,13-16,19-20H2,1H3/b25-17+
InChIKeyAOXLHPJFSKAUID-KOEQRZSOSA-N
MW456.54 g/mol
LogP4.31
Rot. Bonds6

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

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one (PubChem CID 1311986) 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-(4-methoxyphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one
PubChem CID1311986
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccc(/C=C(/C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H28N2O4/c1-32-24-10-7-21(8-11-24)17-25(23-5-3-2-4-6-23)28(31)30-15-13-29(14-16-30)19-22-9-12-26-27(18-22)34-20-33-26/h2-12,17-18H,13-16,19-20H2,1H3/b25-17+
InChIKeyAOXLHPJFSKAUID-KOEQRZSOSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1481439
(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 54157071
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709157
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 126059083
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide
CID 45372151
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 93122110
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one (CID 1311986) is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-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-(4-methoxyphenyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one is COc1ccc(/C=C(/C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1.
What is the InChIKey of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one?
The InChIKey is AOXLHPJFSKAUID-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-32-24-10-7-21(8-11-24)17-25(23-5-3-2-4-6-23)28(31)30-15-13-29(14-16-30)19-22-9-12-26-27(18-22)34-20-33-26/h2-12,17-18H,13-16,19-20H2,1H3/b25-17+.
What are the key properties of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one?
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-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-(4-methoxyphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 1311986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).