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

C16H18N4O3 — CID 121154804

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(n3ccnn3)C2)cc1OC
InChIInChI=1S/C16H18N4O3/c1-22-14-5-3-12(9-15(14)23-2)4-6-16(21)19-10-13(11-19)20-8-7-17-18-20/h3-9,13H,10-11H2,1-2H3/b6-4+
InChIKeyXUBKPTTXGSRCBN-GQCTYLIASA-N
MW314.35 g/mol
LogP1.39
Rot. Bonds5

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

(E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 121154804) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one
PubChem CID121154804
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(n3ccnn3)C2)cc1OC
InChIInChI=1S/C16H18N4O3/c1-22-14-5-3-12(9-15(14)23-2)4-6-16(21)19-10-13(11-19)20-8-7-17-18-20/h3-9,13H,10-11H2,1-2H3/b6-4+
InChIKeyXUBKPTTXGSRCBN-GQCTYLIASA-N
XLogP1.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.39
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)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 171139181
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952
(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
3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159899
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90638274
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one
CID 121098519
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 90492770

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one (CID 121154804) is (E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CC(n3ccnn3)C2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is XUBKPTTXGSRCBN-GQCTYLIASA-N. The full InChI is InChI=1S/C16H18N4O3/c1-22-14-5-3-12(9-15(14)23-2)4-6-16(21)19-10-13(11-19)20-8-7-17-18-20/h3-9,13H,10-11H2,1-2H3/b6-4+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 314.35 g/mol, XLogP of 1.39, 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-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121154804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).