(E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one

C17H22N2O3 — CID 139825617

IUPAC(E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccccc2OCC2CO2)CC1
InChIInChI=1S/C17H22N2O3/c1-18-8-10-19(11-9-18)17(20)7-6-14-4-2-3-5-16(14)22-13-15-12-21-15/h2-7,15H,8-13H2,1H3/b7-6+
InChIKeyCEOFWXHEPOUBGA-VOTSOKGWSA-N
MW302.37 g/mol
LogP1.25
Rot. Bonds5

About (E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one

(E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 139825617) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one
PubChem CID139825617
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccccc2OCC2CO2)CC1
InChIInChI=1S/C17H22N2O3/c1-18-8-10-19(11-9-18)17(20)7-6-14-4-2-3-5-16(14)22-13-15-12-21-15/h2-7,15H,8-13H2,1H3/b7-6+
InChIKeyCEOFWXHEPOUBGA-VOTSOKGWSA-N
XLogP1.25
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one (CID 139825617) is (E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2ccccc2OCC2CO2)CC1.
What is the InChIKey of (E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is CEOFWXHEPOUBGA-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-18-8-10-19(11-9-18)17(20)7-6-14-4-2-3-5-16(14)22-13-15-12-21-15/h2-7,15H,8-13H2,1H3/b7-6+.
What are the key properties of (E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one?
(E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 302.37 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylpiperazin-1-yl)-3-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 139825617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).