3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one

C15H18ClNO — CID 809689

IUPAC3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCN(C(=O)C=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClNO/c1-12-8-10-17(11-9-12)15(18)7-4-13-2-5-14(16)6-3-13/h2-7,12H,8-11H2,1H3
InChIKeyZVCHMBHRBYHDPJ-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.61
Rot. Bonds2

About 3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one

3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 809689) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID809689
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCN(C(=O)C=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClNO/c1-12-8-10-17(11-9-12)15(18)7-4-13-2-5-14(16)6-3-13/h2-7,12H,8-11H2,1H3
InChIKeyZVCHMBHRBYHDPJ-UHFFFAOYSA-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-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 90917935
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
CID 76982988
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (CID 809689) is 3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is CC1CCN(C(=O)C=Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is ZVCHMBHRBYHDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-12-8-10-17(11-9-12)15(18)7-4-13-2-5-14(16)6-3-13/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
3-(4-chlorophenyl)-1-(4-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 3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 809689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).