N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide

C18H17ClN2O2 — CID 134053880

IUPACN-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)COc1ccccc1C#N
InChIInChI=1S/C18H17ClN2O2/c1-13(14-7-5-8-16(19)10-14)21(2)18(22)12-23-17-9-4-3-6-15(17)11-20/h3-10,13H,12H2,1-2H3
InChIKeyXUNLJQASZGZMOJ-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.81
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide

N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide (PubChem CID 134053880) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide
PubChem CID134053880
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)COc1ccccc1C#N
InChIInChI=1S/C18H17ClN2O2/c1-13(14-7-5-8-16(19)10-14)21(2)18(22)12-23-17-9-4-3-6-15(17)11-20/h3-10,13H,12H2,1-2H3
InChIKeyXUNLJQASZGZMOJ-UHFFFAOYSA-N
XLogP3.81
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide (CID 134053880) is N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide is CC(c1cccc(Cl)c1)N(C)C(=O)COc1ccccc1C#N.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide?
The InChIKey is XUNLJQASZGZMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-13(14-7-5-8-16(19)10-14)21(2)18(22)12-23-17-9-4-3-6-15(17)11-20/h3-10,13H,12H2,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide?
N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide has a molecular weight of 328.80 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide is sourced from PubChem (CID 134053880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).