(E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one

C20H21ClN2O2 — CID 90566244

IUPAC(E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one
SMILESCc1ccc(OC2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)cn1
InChIInChI=1S/C20H21ClN2O2/c1-15-6-8-18(14-22-15)25-17-10-12-23(13-11-17)20(24)9-7-16-4-2-3-5-19(16)21/h2-9,14,17H,10-13H2,1H3/b9-7+
InChIKeyXUCFEBCYYWIXCU-VQHVLOKHSA-N
MW356.85 g/mol
LogP4.13
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 90566244) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID90566244
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one
SMILESCc1ccc(OC2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)cn1
InChIInChI=1S/C20H21ClN2O2/c1-15-6-8-18(14-22-15)25-17-10-12-23(13-11-17)20(24)9-7-16-4-2-3-5-19(16)21/h2-9,14,17H,10-13H2,1H3/b9-7+
InChIKeyXUCFEBCYYWIXCU-VQHVLOKHSA-N
XLogP4.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156325
3-(2-chlorophenyl)-1-[4-(1,2,5-thiadiazol-3-yloxy)piperidin-1-yl]prop-2-en-1-one
CID 171137353
2-(4-chlorophenoxy)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 90566368
(2-fluorophenyl)-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]methanone
CID 90566330
(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
1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]-2-phenylbutan-1-one
CID 90566394
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]methanone
CID 90566437
(E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 117054772
3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 171136723
[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]-quinolin-2-ylmethanone
CID 90566268
1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]pentan-1-one
CID 90566283

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one (CID 90566244) is (E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one is Cc1ccc(OC2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)cn1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XUCFEBCYYWIXCU-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-15-6-8-18(14-22-15)25-17-10-12-23(13-11-17)20(24)9-7-16-4-2-3-5-19(16)21/h2-9,14,17H,10-13H2,1H3/b9-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 356.85 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90566244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).