(E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one

C21H25N3O2 — CID 86815245

IUPAC(E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cccnc1/C=C/C(=O)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C21H25N3O2/c1-18-6-5-11-22-20(18)9-10-21(25)24-14-12-23(13-15-24)16-17-26-19-7-3-2-4-8-19/h2-11H,12-17H2,1H3/b10-9+
InChIKeyHQALETAQRPQLNG-MDZDMXLPSA-N
MW351.45 g/mol
LogP2.63
Rot. Bonds6

About (E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 86815245) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID86815245
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cccnc1/C=C/C(=O)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C21H25N3O2/c1-18-6-5-11-22-20(18)9-10-21(25)24-14-12-23(13-15-24)16-17-26-19-7-3-2-4-8-19/h2-11H,12-17H2,1H3/b10-9+
InChIKeyHQALETAQRPQLNG-MDZDMXLPSA-N
XLogP2.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.63
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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Related Compounds

(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738
[4-(2-phenoxyethyl)piperazin-1-yl]-pyridazin-3-ylmethanone
CID 70707188
4-(2-phenoxyethyl)-N-pyridin-2-ylpiperazine-1-carboxamide
CID 87011077
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 17489474
[4-(2-phenoxyethyl)piperazin-1-yl]-quinolin-5-ylmethanone
CID 17455550
3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 69021228
3-phenoxy-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 108569437
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70781977
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
(2-methoxy-4-pyridinyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 70726421

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one (CID 86815245) is (E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one is Cc1cccnc1/C=C/C(=O)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of (E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HQALETAQRPQLNG-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-18-6-5-11-22-20(18)9-10-21(25)24-14-12-23(13-15-24)16-17-26-19-7-3-2-4-8-19/h2-11H,12-17H2,1H3/b10-9+.
What are the key properties of (E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 351.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86815245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).