2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile

C22H23ClN2O2 — CID 162438843

IUPAC2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
SMILESCC(C)C(=O)c1ccc(N2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H23ClN2O2/c1-15(2)22(26)16-3-6-18(7-4-16)25-11-9-19(10-12-25)27-20-8-5-17(14-24)21(23)13-20/h3-8,13,15,19H,9-12H2,1-2H3
InChIKeyLELNBMVFQMABEY-UHFFFAOYSA-N
MW382.89 g/mol
LogP5.10
Rot. Bonds5

About 2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile

2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 162438843) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
PubChem CID162438843
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
SMILESCC(C)C(=O)c1ccc(N2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H23ClN2O2/c1-15(2)22(26)16-3-6-18(7-4-16)25-11-9-19(10-12-25)27-20-8-5-17(14-24)21(23)13-20/h3-8,13,15,19H,9-12H2,1-2H3
InChIKeyLELNBMVFQMABEY-UHFFFAOYSA-N
XLogP5.10
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile (CID 162438843) is 2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile is CC(C)C(=O)c1ccc(N2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1.
What is the InChIKey of 2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is LELNBMVFQMABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-15(2)22(26)16-3-6-18(7-4-16)25-11-9-19(10-12-25)27-20-8-5-17(14-24)21(23)13-20/h3-8,13,15,19H,9-12H2,1-2H3.
What are the key properties of 2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile?
2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 382.89 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 162438843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).