N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide

C18H17ClN2O3 — CID 20985280

IUPACN-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide
SMILESN#CCC(=O)NCc1ccc(OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClN2O3/c19-15-3-7-17(8-4-15)24-12-11-23-16-5-1-14(2-6-16)13-21-18(22)9-10-20/h1-8H,9,11-13H2,(H,21,22)
InChIKeySWZZYKOQZUZIJB-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.33
Rot. Bonds8

About N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide

N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide (PubChem CID 20985280) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide
PubChem CID20985280
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC NameN-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide
SMILESN#CCC(=O)NCc1ccc(OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClN2O3/c19-15-3-7-17(8-4-15)24-12-11-23-16-5-1-14(2-6-16)13-21-18(22)9-10-20/h1-8H,9,11-13H2,(H,21,22)
InChIKeySWZZYKOQZUZIJB-UHFFFAOYSA-N
XLogP3.33
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[[4-(2-phenoxyethoxy)phenyl]methyl]acetamide
CID 20992997
N-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl]-2-cyanoacetamide
CID 20991454
2-cyano-N-[(4-ethoxyphenyl)methyl]acetamide
CID 20991624
2-cyano-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]acetamide
CID 20993633
2-cyano-N-[[4-(2-phenylethoxy)phenyl]methyl]acetamide
CID 22682756
N-[[2-[2-(4-chlorophenoxy)ethoxy]naphthalen-1-yl]methyl]-2-cyanoacetamide
CID 20989037
N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-(methylamino)acetamide
CID 119773408
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide
CID 108537322
2-cyano-N-[[4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 22687439
2-cyano-N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 20991735
2-cyano-N-[[4-methoxy-3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20990609
2-(4-chlorophenoxy)-N-[[4-(methylaminomethyl)phenyl]methyl]acetamide
CID 170046008

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide?
The IUPAC name of N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide (CID 20985280) is N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide.
What is the SMILES notation for N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide?
The canonical SMILES for N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide is N#CCC(=O)NCc1ccc(OCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide?
The InChIKey is SWZZYKOQZUZIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-15-3-7-17(8-4-15)24-12-11-23-16-5-1-14(2-6-16)13-21-18(22)9-10-20/h1-8H,9,11-13H2,(H,21,22).
What are the key properties of N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide?
N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide has a molecular weight of 344.80 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide is sourced from PubChem (CID 20985280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).