3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one

C16H22N2O4 — CID 141179135

IUPAC3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one
SMILESCOC1NCCN(C(=O)C=Cc2ccccc2)C1(OC)OC
InChIInChI=1S/C16H22N2O4/c1-20-15-16(21-2,22-3)18(12-11-17-15)14(19)10-9-13-7-5-4-6-8-13/h4-10,15,17H,11-12H2,1-3H3
InChIKeyUIFGBWIQNXTJIX-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.05
Rot. Bonds5

About 3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one

3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one (PubChem CID 141179135) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one
PubChem CID141179135
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one
SMILESCOC1NCCN(C(=O)C=Cc2ccccc2)C1(OC)OC
InChIInChI=1S/C16H22N2O4/c1-20-15-16(21-2,22-3)18(12-11-17-15)14(19)10-9-13-7-5-4-6-8-13/h4-10,15,17H,11-12H2,1-3H3
InChIKeyUIFGBWIQNXTJIX-UHFFFAOYSA-N
XLogP1.05
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
CID 67871205
(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
CID 122255198
N-methyl-1-(3-phenylprop-2-enoyl)piperazine-2-carboxamide
CID 77102017
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
CID 91411827
(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one
CID 97416089
1-[(5R,9R)-9-hydroxy-1-azaspiro[4.4]nonan-1-yl]-3-phenylprop-2-en-1-one
CID 171148311
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
9-(2-methoxyethyl)-1-[(E)-3-phenylprop-2-enoyl]-1,9-diazaspiro[4.5]decan-10-one
CID 162626207
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
(6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 171152086

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one (CID 141179135) is 3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one is COC1NCCN(C(=O)C=Cc2ccccc2)C1(OC)OC.
What is the InChIKey of 3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one?
The InChIKey is UIFGBWIQNXTJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-20-15-16(21-2,22-3)18(12-11-17-15)14(19)10-9-13-7-5-4-6-8-13/h4-10,15,17H,11-12H2,1-3H3.
What are the key properties of 3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one?
3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one has a molecular weight of 306.36 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 141179135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).