3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one

C16H22N2O4 — CID 67871205

IUPAC3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
SMILESCOC1CN(C(=O)C=Cc2ccccc2)CC(OC)N1OC
InChIInChI=1S/C16H22N2O4/c1-20-15-11-17(12-16(21-2)18(15)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-10,15-16H,11-12H2,1-3H3
InChIKeyKYJFHNZZANFICE-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.35
Rot. Bonds5

About 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one

3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one (PubChem CID 67871205) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
PubChem CID67871205
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
SMILESCOC1CN(C(=O)C=Cc2ccccc2)CC(OC)N1OC
InChIInChI=1S/C16H22N2O4/c1-20-15-11-17(12-16(21-2)18(15)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-10,15-16H,11-12H2,1-3H3
InChIKeyKYJFHNZZANFICE-UHFFFAOYSA-N
XLogP1.35
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-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

1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 117054743
1-[(3R,4R)-4-hydroxy-1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 171140355
(E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 121200458
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
CID 122255198
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
CID 91411827
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
(E)-1-(3-hydroxyazetidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55178588
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one (CID 67871205) is 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one is COC1CN(C(=O)C=Cc2ccccc2)CC(OC)N1OC.
What is the InChIKey of 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one?
The InChIKey is KYJFHNZZANFICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-20-15-11-17(12-16(21-2)18(15)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-10,15-16H,11-12H2,1-3H3.
What are the key properties of 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one?
3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one has a molecular weight of 306.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 67871205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).