N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide

C20H21ClN2O4 — CID 22686054

IUPACN-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide
SMILESCOc1cccc(CCNC(=O)CC#N)c1OCCOc1ccccc1Cl
InChIInChI=1S/C20H21ClN2O4/c1-25-18-8-4-5-15(10-12-23-19(24)9-11-22)20(18)27-14-13-26-17-7-3-2-6-16(17)21/h2-8H,9-10,12-14H2,1H3,(H,23,24)
InChIKeyJXMRXEQGWWKXNO-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.38
Rot. Bonds10

About N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide

N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide (PubChem CID 22686054) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide
PubChem CID22686054
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC NameN-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide
SMILESCOc1cccc(CCNC(=O)CC#N)c1OCCOc1ccccc1Cl
InChIInChI=1S/C20H21ClN2O4/c1-25-18-8-4-5-15(10-12-23-19(24)9-11-22)20(18)27-14-13-26-17-7-3-2-6-16(17)21/h2-8H,9-10,12-14H2,1H3,(H,23,24)
InChIKeyJXMRXEQGWWKXNO-UHFFFAOYSA-N
XLogP3.38
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[2-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20984771
2-cyano-N-[2-(3-methoxy-2-propoxyphenyl)ethyl]acetamide
CID 22686324
2-cyano-N-[2-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20990085
N-[[2-[2-(2-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide
CID 20985367
N-[2-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]ethyl]-2-cyanoacetamide
CID 22680206
2-cyano-N-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]acetamide
CID 20984632
2-cyano-N-[2-[2-[2-(3-methylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984576
2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide
CID 22685929
2-cyano-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]acetamide
CID 20992900
2-[2-(2-chlorophenoxy)ethoxy]-1,3-dimethoxybenzene
CID 2283961
2-(2,6-dichlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 8911210
2-cyano-N-[2-[4-methoxy-2-(3-phenylpropoxy)phenyl]ethyl]acetamide
CID 22685010

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide?
The IUPAC name of N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide (CID 22686054) is N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide.
What is the SMILES notation for N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide?
The canonical SMILES for N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide is COc1cccc(CCNC(=O)CC#N)c1OCCOc1ccccc1Cl.
What is the InChIKey of N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide?
The InChIKey is JXMRXEQGWWKXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-25-18-8-4-5-15(10-12-23-19(24)9-11-22)20(18)27-14-13-26-17-7-3-2-6-16(17)21/h2-8H,9-10,12-14H2,1H3,(H,23,24).
What are the key properties of N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide?
N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide has a molecular weight of 388.85 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide is sourced from PubChem (CID 22686054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).