1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone

C21H29ClN2O2 — CID 59686324

IUPAC1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone
SMILESCN(CC(=O)N1CCC(/C=C/c2ccc(Cl)cc2)CC1)C1CCOCC1
InChIInChI=1S/C21H29ClN2O2/c1-23(20-10-14-26-15-11-20)16-21(25)24-12-8-18(9-13-24)3-2-17-4-6-19(22)7-5-17/h2-7,18,20H,8-16H2,1H3/b3-2+
InChIKeyGWOAAOITTHTHEO-NSCUHMNNSA-N
MW376.93 g/mol
LogP3.70
Rot. Bonds5

About 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone

1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone (PubChem CID 59686324) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone
PubChem CID59686324
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone
SMILESCN(CC(=O)N1CCC(/C=C/c2ccc(Cl)cc2)CC1)C1CCOCC1
InChIInChI=1S/C21H29ClN2O2/c1-23(20-10-14-26-15-11-20)16-21(25)24-12-8-18(9-13-24)3-2-17-4-6-19(22)7-5-17/h2-7,18,20H,8-16H2,1H3/b3-2+
InChIKeyGWOAAOITTHTHEO-NSCUHMNNSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone?
The IUPAC name of 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone (CID 59686324) is 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone.
What is the SMILES notation for 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone?
The canonical SMILES for 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone is CN(CC(=O)N1CCC(/C=C/c2ccc(Cl)cc2)CC1)C1CCOCC1.
What is the InChIKey of 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone?
The InChIKey is GWOAAOITTHTHEO-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c1-23(20-10-14-26-15-11-20)16-21(25)24-12-8-18(9-13-24)3-2-17-4-6-19(22)7-5-17/h2-7,18,20H,8-16H2,1H3/b3-2+.
What are the key properties of 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone?
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone has a molecular weight of 376.93 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone is sourced from PubChem (CID 59686324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).