2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide

C21H22N2O4 — CID 5001447

IUPAC2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(N)=O)ccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C21H22N2O4/c1-3-25-20-13-16(12-17(14-22)21(23)24)6-9-19(20)27-11-10-26-18-7-4-15(2)5-8-18/h4-9,12-13H,3,10-11H2,1-2H3,(H2,23,24)
InChIKeyGXTYEOKHXXJGLM-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.24
Rot. Bonds9

About 2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide

2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide (PubChem CID 5001447) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
PubChem CID5001447
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(N)=O)ccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C21H22N2O4/c1-3-25-20-13-16(12-17(14-22)21(23)24)6-9-19(20)27-11-10-26-18-7-4-15(2)5-8-18/h4-9,12-13H,3,10-11H2,1-2H3,(H2,23,24)
InChIKeyGXTYEOKHXXJGLM-UHFFFAOYSA-N
XLogP3.24
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6245005
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3879516
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 35212711
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19179553

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide (CID 5001447) is 2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide is CCOc1cc(C=C(C#N)C(N)=O)ccc1OCCOc1ccc(C)cc1.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide?
The InChIKey is GXTYEOKHXXJGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-25-20-13-16(12-17(14-22)21(23)24)6-9-19(20)27-11-10-26-18-7-4-15(2)5-8-18/h4-9,12-13H,3,10-11H2,1-2H3,(H2,23,24).
What are the key properties of 2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide?
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 5001447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).