N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide

C20H21ClN2O3 — CID 20990441

IUPACN-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide
SMILESCCOc1cc(CNC(=O)CC#N)cc(Cl)c1OCCc1ccccc1
InChIInChI=1S/C20H21ClN2O3/c1-2-25-18-13-16(14-23-19(24)8-10-22)12-17(21)20(18)26-11-9-15-6-4-3-5-7-15/h3-7,12-13H,2,8-9,11,14H2,1H3,(H,23,24)
InChIKeyRBPIHFJQWYDBQM-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.89
Rot. Bonds9

About N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide

N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide (PubChem CID 20990441) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide
PubChem CID20990441
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC NameN-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide
SMILESCCOc1cc(CNC(=O)CC#N)cc(Cl)c1OCCc1ccccc1
InChIInChI=1S/C20H21ClN2O3/c1-2-25-18-13-16(14-23-19(24)8-10-22)12-17(21)20(18)26-11-9-15-6-4-3-5-7-15/h3-7,12-13H,2,8-9,11,14H2,1H3,(H,23,24)
InChIKeyRBPIHFJQWYDBQM-UHFFFAOYSA-N
XLogP3.89
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20990961
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-cyanoacetamide
CID 20986144
2-cyano-N-[[4-(2-phenylethoxy)phenyl]methyl]acetamide
CID 22682756
N-[2-[3-chloro-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
CID 20985725
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-cyanoacetamide
CID 20994358
N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
CID 20990077
2-cyano-N-[3-[[[2-(2-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923951
2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid
CID 102535900
2-cyano-N-[[2-(3-phenylpropoxy)phenyl]methyl]acetamide
CID 22683914
sodium;N-benzyl-2-cyanoacetamide;hydride
CID 173433462
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
CID 20990343
2-cyano-N-[2-[4-(2-phenylethoxy)phenyl]ethyl]acetamide
CID 22684460

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide (CID 20990441) is N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide is CCOc1cc(CNC(=O)CC#N)cc(Cl)c1OCCc1ccccc1.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide?
The InChIKey is RBPIHFJQWYDBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-2-25-18-13-16(14-23-19(24)8-10-22)12-17(21)20(18)26-11-9-15-6-4-3-5-7-15/h3-7,12-13H,2,8-9,11,14H2,1H3,(H,23,24).
What are the key properties of N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide?
N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide has a molecular weight of 372.85 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide is sourced from PubChem (CID 20990441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).