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

C18H18ClN3O2 — CID 171136723

IUPAC3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Cl)N1CCCC(Oc2ncccn2)C1
InChIInChI=1S/C18H18ClN3O2/c19-16-7-2-1-5-14(16)8-9-17(23)22-12-3-6-15(13-22)24-18-20-10-4-11-21-18/h1-2,4-5,7-11,15H,3,6,12-13H2
InChIKeyIITXIZZKFMQCCR-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.21
Rot. Bonds4

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

3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 171136723) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
PubChem CID171136723
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Cl)N1CCCC(Oc2ncccn2)C1
InChIInChI=1S/C18H18ClN3O2/c19-16-7-2-1-5-14(16)8-9-17(23)22-12-3-6-15(13-22)24-18-20-10-4-11-21-18/h1-2,4-5,7-11,15H,3,6,12-13H2
InChIKeyIITXIZZKFMQCCR-UHFFFAOYSA-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

(E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 117054772
(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 117054755
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
pyridin-2-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122243549
2-chloro-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257244
(5-bromo-2-chlorophenyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257281
(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 90505090
(3R)-1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-pyridin-2-ylpiperidine-3-carboxamide
CID 51960641
(E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one
CID 90566244
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122268255

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one (CID 171136723) is 3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one is O=C(C=Cc1ccccc1Cl)N1CCCC(Oc2ncccn2)C1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is IITXIZZKFMQCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c19-16-7-2-1-5-14(16)8-9-17(23)22-12-3-6-15(13-22)24-18-20-10-4-11-21-18/h1-2,4-5,7-11,15H,3,6,12-13H2.
What are the key properties of 3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
3-(2-chlorophenyl)-1-(3-pyrimidin-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 3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 171136723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).