(E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C20H25N3O4 — CID 39979102

IUPAC(E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(Cc3cc(C)no3)CC2)c(OC)c1
InChIInChI=1S/C20H25N3O4/c1-15-12-18(27-21-15)14-22-8-10-23(11-9-22)20(24)7-5-16-4-6-17(25-2)13-19(16)26-3/h4-7,12-13H,8-11,14H2,1-3H3/b7-5+
InChIKeyUMWMTKIQGWOQPQ-FNORWQNLSA-N
MW371.44 g/mol
LogP2.36
Rot. Bonds6

About (E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 39979102) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID39979102
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(Cc3cc(C)no3)CC2)c(OC)c1
InChIInChI=1S/C20H25N3O4/c1-15-12-18(27-21-15)14-22-8-10-23(11-9-22)20(24)7-5-16-4-6-17(25-2)13-19(16)26-3/h4-7,12-13H,8-11,14H2,1-3H3/b7-5+
InChIKeyUMWMTKIQGWOQPQ-FNORWQNLSA-N
XLogP2.36
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.36
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

1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one
CID 55647277
(2-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 34555816
(3-bromo-4-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 46685283
(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 24614341
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
N-cyclopropyl-4-[(E)-3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 39692507
(3-methoxy-4-prop-2-enoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51278593
5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 37279505
(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759655
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 39979102) is (E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(Cc3cc(C)no3)CC2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UMWMTKIQGWOQPQ-FNORWQNLSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-15-12-18(27-21-15)14-22-8-10-23(11-9-22)20(24)7-5-16-4-6-17(25-2)13-19(16)26-3/h4-7,12-13H,8-11,14H2,1-3H3/b7-5+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 371.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 39979102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).