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

C15H18ClNO — CID 4220867

IUPAC3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCN(C(=O)C=Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H18ClNO/c1-12-7-9-17(10-8-12)15(18)6-5-13-3-2-4-14(16)11-13/h2-6,11-12H,7-10H2,1H3
InChIKeyUJTMMNKEQRNTEO-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.61
Rot. Bonds2

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

3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 4220867) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID4220867
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCN(C(=O)C=Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H18ClNO/c1-12-7-9-17(10-8-12)15(18)6-5-13-3-2-4-14(16)11-13/h2-6,11-12H,7-10H2,1H3
InChIKeyUJTMMNKEQRNTEO-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-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
(E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 53146531
N-[[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932911
(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 6554479
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 134033949
2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 31426573
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (CID 4220867) is 3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is CC1CCN(C(=O)C=Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is UJTMMNKEQRNTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-12-7-9-17(10-8-12)15(18)6-5-13-3-2-4-14(16)11-13/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
3-(3-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-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 4220867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).