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

C26H30N2O6 — CID 4690668

IUPAC3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(C(=O)C=Cc3ccc(OC)c(OC)c3)CC2)cc1OC
InChIInChI=1S/C26H30N2O6/c1-31-21-9-5-19(17-23(21)33-3)7-11-25(29)27-13-15-28(16-14-27)26(30)12-8-20-6-10-22(32-2)24(18-20)34-4/h5-12,17-18H,13-16H2,1-4H3
InChIKeyFEXJREDFAZTOJX-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.12
Rot. Bonds8

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

3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 4690668) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID4690668
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(C(=O)C=Cc3ccc(OC)c(OC)c3)CC2)cc1OC
InChIInChI=1S/C26H30N2O6/c1-31-21-9-5-19(17-23(21)33-3)7-11-25(29)27-13-15-28(16-14-27)26(30)12-8-20-6-10-22(32-2)24(18-20)34-4/h5-12,17-18H,13-16H2,1-4H3
InChIKeyFEXJREDFAZTOJX-UHFFFAOYSA-N
XLogP3.12
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.12
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

(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
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
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-methoxyimino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
CID 158241009
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
CID 89013625
6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
CID 74319464
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one (CID 4690668) is 3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCN(C(=O)C=Cc3ccc(OC)c(OC)c3)CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FEXJREDFAZTOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-31-21-9-5-19(17-23(21)33-3)7-11-25(29)27-13-15-28(16-14-27)26(30)12-8-20-6-10-22(32-2)24(18-20)34-4/h5-12,17-18H,13-16H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 466.53 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 4690668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).