3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one

C16H19Cl2NO2 — CID 76941388

IUPAC3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1Cl)N1CCCC(CCO)C1
InChIInChI=1S/C16H19Cl2NO2/c17-14-5-1-4-13(16(14)18)6-7-15(21)19-9-2-3-12(11-19)8-10-20/h1,4-7,12,20H,2-3,8-11H2
InChIKeyHKQZUTQEMKFHRA-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.63
Rot. Bonds4

About 3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one

3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 76941388) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID76941388
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Name3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1Cl)N1CCCC(CCO)C1
InChIInChI=1S/C16H19Cl2NO2/c17-14-5-1-4-13(16(14)18)6-7-15(21)19-9-2-3-12(11-19)8-10-20/h1,4-7,12,20H,2-3,8-11H2
InChIKeyHKQZUTQEMKFHRA-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281
3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941410
(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775080
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671313
2-(2,6-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62357455
(E)-1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 55064849
(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
(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 90505090
(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 55564539
1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 76951701
(E)-N-cyclobutyl-3-(2,3-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 102684628

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (CID 76941388) is 3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1cccc(Cl)c1Cl)N1CCCC(CCO)C1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HKQZUTQEMKFHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c17-14-5-1-4-13(16(14)18)6-7-15(21)19-9-2-3-12(11-19)8-10-20/h1,4-7,12,20H,2-3,8-11H2.
What are the key properties of 3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 328.24 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76941388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).