(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C18H22N4O3 — CID 121164952

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(n3nccn3)CC2)cc1OC
InChIInChI=1S/C18H22N4O3/c1-24-16-5-3-14(13-17(16)25-2)4-6-18(23)21-11-7-15(8-12-21)22-19-9-10-20-22/h3-6,9-10,13,15H,7-8,11-12H2,1-2H3/b6-4+
InChIKeyLELNYDIULBTLTP-GQCTYLIASA-N
MW342.40 g/mol
LogP2.17
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 121164952) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID121164952
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(n3nccn3)CC2)cc1OC
InChIInChI=1S/C18H22N4O3/c1-24-16-5-3-14(13-17(16)25-2)4-6-18(23)21-11-7-15(8-12-21)22-19-9-10-20-22/h3-6,9-10,13,15H,7-8,11-12H2,1-2H3/b6-4+
InChIKeyLELNYDIULBTLTP-GQCTYLIASA-N
XLogP2.17
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.17
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

3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 171139192
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159899
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(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
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 171139181
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 90492770
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 121164952) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC(n3nccn3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LELNYDIULBTLTP-GQCTYLIASA-N. The full InChI is InChI=1S/C18H22N4O3/c1-24-16-5-3-14(13-17(16)25-2)4-6-18(23)21-11-7-15(8-12-21)22-19-9-10-20-22/h3-6,9-10,13,15H,7-8,11-12H2,1-2H3/b6-4+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 342.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121164952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).