1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C13H17N3O — CID 60953087

IUPAC1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C13H17N3O/c1-2-13(17)16-9-7-15(8-10-16)11-12-3-5-14-6-4-12/h2-6H,1,7-11H2
InChIKeyITKKRGIIYDEUFO-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.91
Rot. Bonds3

About 1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 60953087) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID60953087
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C13H17N3O/c1-2-13(17)16-9-7-15(8-10-16)11-12-3-5-14-6-4-12/h2-6H,1,7-11H2
InChIKeyITKKRGIIYDEUFO-UHFFFAOYSA-N
XLogP0.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 103515239
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226718
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31370423
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 52988481
(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31370429
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226386
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
(2-hydroxycyclopentyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 110013764

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 60953087) is 1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ITKKRGIIYDEUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-13(17)16-9-7-15(8-10-16)11-12-3-5-14-6-4-12/h2-6H,1,7-11H2.
What are the key properties of 1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 60953087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).