3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one

C23H28N2O4 — CID 70430326

IUPAC3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-28-21-10-8-18(16-22(21)29-2)9-11-23(27)25-14-12-24(13-15-25)17-20(26)19-6-4-3-5-7-19/h3-11,16,20,26H,12-15,17H2,1-2H3
InChIKeySCCDIWCTCVERFC-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.59
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one

3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 70430326) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID70430326
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-28-21-10-8-18(16-22(21)29-2)9-11-23(27)25-14-12-24(13-15-25)17-20(26)19-6-4-3-5-7-19/h3-11,16,20,26H,12-15,17H2,1-2H3
InChIKeySCCDIWCTCVERFC-UHFFFAOYSA-N
XLogP2.59
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
CID 70431428
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 2833082
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1119161
(E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 10346793
3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 70431421
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one (CID 70430326) is 3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SCCDIWCTCVERFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-28-21-10-8-18(16-22(21)29-2)9-11-23(27)25-14-12-24(13-15-25)17-20(26)19-6-4-3-5-7-19/h3-11,16,20,26H,12-15,17H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 396.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70430326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).