2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide

C23H26N2O4 — CID 3140796

IUPAC2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NCCCOC)ccc1OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-3-28-22-15-19(14-20(16-24)23(26)25-12-7-13-27-2)10-11-21(22)29-17-18-8-5-4-6-9-18/h4-6,8-11,14-15H,3,7,12-13,17H2,1-2H3,(H,25,26)
InChIKeyOAWJKTDWZVMLLL-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.72
Rot. Bonds11

About 2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide

2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 3140796) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
PubChem CID3140796
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NCCCOC)ccc1OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-3-28-22-15-19(14-20(16-24)23(26)25-12-7-13-27-2)10-11-21(22)29-17-18-8-5-4-6-9-18/h4-6,8-11,14-15H,3,7,12-13,17H2,1-2H3,(H,25,26)
InChIKeyOAWJKTDWZVMLLL-UHFFFAOYSA-N
XLogP3.72
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.72
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)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 35770856
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 44807233
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 44808213
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 3585624
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126257026
(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 7912298
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 126387266
(Z)-2-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 2382177
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19212219

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide (CID 3140796) is 2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)NCCCOC)ccc1OCc1ccccc1.
What is the InChIKey of 2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is OAWJKTDWZVMLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-28-22-15-19(14-20(16-24)23(26)25-12-7-13-27-2)10-11-21(22)29-17-18-8-5-4-6-9-18/h4-6,8-11,14-15H,3,7,12-13,17H2,1-2H3,(H,25,26).
What are the key properties of 2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide?
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 394.47 g/mol, XLogP of 3.72, 11 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-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 3140796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).