N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide

C22H24Cl2N2O2 — CID 90728503

IUPACN-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide
SMILESCCCCC(C(=O)NC(C)(C#N)COc1ccc(Cl)cc1)c1ccccc1Cl
InChIInChI=1S/C22H24Cl2N2O2/c1-3-4-7-19(18-8-5-6-9-20(18)24)21(27)26-22(2,14-25)15-28-17-12-10-16(23)11-13-17/h5-6,8-13,19H,3-4,7,15H2,1-2H3,(H,26,27)
InChIKeyJEJBRMMHXKHBQK-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.74
Rot. Bonds9

About N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide

N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide (PubChem CID 90728503) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide
PubChem CID90728503
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC NameN-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide
SMILESCCCCC(C(=O)NC(C)(C#N)COc1ccc(Cl)cc1)c1ccccc1Cl
InChIInChI=1S/C22H24Cl2N2O2/c1-3-4-7-19(18-8-5-6-9-20(18)24)21(27)26-22(2,14-25)15-28-17-12-10-16(23)11-13-17/h5-6,8-13,19H,3-4,7,15H2,1-2H3,(H,26,27)
InChIKeyJEJBRMMHXKHBQK-UHFFFAOYSA-N
XLogP5.74
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide?
The IUPAC name of N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide (CID 90728503) is N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide.
What is the SMILES notation for N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide?
The canonical SMILES for N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide is CCCCC(C(=O)NC(C)(C#N)COc1ccc(Cl)cc1)c1ccccc1Cl.
What is the InChIKey of N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide?
The InChIKey is JEJBRMMHXKHBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2/c1-3-4-7-19(18-8-5-6-9-20(18)24)21(27)26-22(2,14-25)15-28-17-12-10-16(23)11-13-17/h5-6,8-13,19H,3-4,7,15H2,1-2H3,(H,26,27).
What are the key properties of N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide?
N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide has a molecular weight of 419.35 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)hexanamide is sourced from PubChem (CID 90728503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).