(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one

C15H18ClNO — CID 880034

IUPAC(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC[C@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1
InChIInChI=1S/C15H18ClNO/c1-12-5-4-10-17(11-12)15(18)9-8-13-6-2-3-7-14(13)16/h2-3,6-9,12H,4-5,10-11H2,1H3/b9-8+/t12-/m0/s1
InChIKeyOPXDBXCYQLUPKR-BCPZQOPPSA-N
MW263.77 g/mol
LogP3.61
Rot. Bonds2

About (E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 880034) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID880034
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC[C@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1
InChIInChI=1S/C15H18ClNO/c1-12-5-4-10-17(11-12)15(18)9-8-13-6-2-3-7-14(13)16/h2-3,6-9,12H,4-5,10-11H2,1H3/b9-8+/t12-/m0/s1
InChIKeyOPXDBXCYQLUPKR-BCPZQOPPSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6103873
(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 154845277
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 171136723
(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 90505090
(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 117054755
(2Z,4E)-1-(3-methylpiperidin-1-yl)-5-phenylpenta-2,4-dien-1-one
CID 24842724
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
(E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 117054772
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one (CID 880034) is (E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one is C[C@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is OPXDBXCYQLUPKR-BCPZQOPPSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-12-5-4-10-17(11-12)15(18)9-8-13-6-2-3-7-14(13)16/h2-3,6-9,12H,4-5,10-11H2,1H3/b9-8+/t12-/m0/s1.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 263.77 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 880034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).