(E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

C19H21N3O2 — CID 7974869

IUPAC(E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C19H21N3O2/c1-24-17-6-4-5-16(15-17)8-9-19(23)22-13-11-21(12-14-22)18-7-2-3-10-20-18/h2-10,15H,11-14H2,1H3/b9-8+
InChIKeySXIKWNTZGYUURK-CMDGGOBGSA-N
MW323.40 g/mol
LogP2.45
Rot. Bonds4

About (E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 7974869) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID7974869
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C19H21N3O2/c1-24-17-6-4-5-16(15-17)8-9-19(23)22-13-11-21(12-14-22)18-7-2-3-10-20-18/h2-10,15H,11-14H2,1H3/b9-8+
InChIKeySXIKWNTZGYUURK-CMDGGOBGSA-N
XLogP2.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 7974869) is (E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is SXIKWNTZGYUURK-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-24-17-6-4-5-16(15-17)8-9-19(23)22-13-11-21(12-14-22)18-7-2-3-10-20-18/h2-10,15H,11-14H2,1H3/b9-8+.
What are the key properties of (E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 323.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7974869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).