(E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one

C18H18ClN3O2 — CID 117054772

IUPAC(E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCCC(Oc2cnccn2)C1
InChIInChI=1S/C18H18ClN3O2/c19-16-6-2-1-4-14(16)7-8-18(23)22-11-3-5-15(13-22)24-17-12-20-9-10-21-17/h1-2,4,6-10,12,15H,3,5,11,13H2/b8-7+
InChIKeyYCTIWWSZYMKYTB-BQYQJAHWSA-N
MW343.81 g/mol
LogP3.21
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 117054772) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
PubChem CID117054772
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name(E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCCC(Oc2cnccn2)C1
InChIInChI=1S/C18H18ClN3O2/c19-16-6-2-1-4-14(16)7-8-18(23)22-11-3-5-15(13-22)24-17-12-20-9-10-21-17/h1-2,4,6-10,12,15H,3,5,11,13H2/b8-7+
InChIKeyYCTIWWSZYMKYTB-BQYQJAHWSA-N
XLogP3.21
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.21
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

3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 171136723
(E)-3-phenyl-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90636129
(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 117054755
(E)-3-(furan-2-yl)-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100752927
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
tert-butyl 3-pyrazin-2-yloxypiperidine-1-carboxylate
CID 24902489
2-(3-methylphenyl)-1-[(3R)-3-pyrazin-2-yloxypiperidin-1-yl]ethanone
CID 100645265
3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one
CID 100753672
(E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one
CID 90566244
3-(2-chlorophenyl)-1-[4-(1,2,5-thiadiazol-3-yloxy)piperidin-1-yl]prop-2-en-1-one
CID 171137353
[(3R)-3,4-dihydro-1H-isochromen-3-yl]-[(3S)-3-pyrazin-2-yloxypiperidin-1-yl]methanone
CID 100647150

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one (CID 117054772) is (E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCCC(Oc2cnccn2)C1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is YCTIWWSZYMKYTB-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c19-16-6-2-1-4-14(16)7-8-18(23)22-11-3-5-15(13-22)24-17-12-20-9-10-21-17/h1-2,4,6-10,12,15H,3,5,11,13H2/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 343.81 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 117054772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).