(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one

C21H24N2O4 — CID 90565992

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(Oc3cccnc3)CC2)cc1OC
InChIInChI=1S/C21H24N2O4/c1-25-19-7-5-16(14-20(19)26-2)6-8-21(24)23-12-9-17(10-13-23)27-18-4-3-11-22-15-18/h3-8,11,14-15,17H,9-10,12-13H2,1-2H3/b8-6+
InChIKeyOMQMLUAPUITZAT-SOFGYWHQSA-N
MW368.43 g/mol
LogP3.18
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 90565992) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
PubChem CID90565992
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(Oc3cccnc3)CC2)cc1OC
InChIInChI=1S/C21H24N2O4/c1-25-19-7-5-16(14-20(19)26-2)6-8-21(24)23-12-9-17(10-13-23)27-18-4-3-11-22-15-18/h3-8,11,14-15,17H,9-10,12-13H2,1-2H3/b8-6+
InChIKeyOMQMLUAPUITZAT-SOFGYWHQSA-N
XLogP3.18
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-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

(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90638274
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(4-pyridin-3-yloxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 90565963
(E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90617374
(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one
CID 56511102
6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
CID 74319464
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
3-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 171139192
(4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 90566046
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one (CID 90565992) is (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC(Oc3cccnc3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is OMQMLUAPUITZAT-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-25-19-7-5-16(14-20(19)26-2)6-8-21(24)23-12-9-17(10-13-23)27-18-4-3-11-22-15-18/h3-8,11,14-15,17H,9-10,12-13H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 368.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90565992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).