(E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide

C25H28N2O3 — CID 126081695

IUPAC(E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(OCC)c1OCCC
InChIInChI=1S/C25H28N2O3/c1-4-10-21-14-20(16-23(29-6-3)24(21)30-13-5-2)15-22(17-26)25(28)27-18-19-11-8-7-9-12-19/h4,7-9,11-12,14-16H,1,5-6,10,13,18H2,2-3H3,(H,27,28)/b22-15+
InChIKeyQWTBITUZSTXPMJ-PXLXIMEGSA-N
MW404.51 g/mol
LogP4.83
Rot. Bonds11

About (E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide (PubChem CID 126081695) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide
PubChem CID126081695
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(OCC)c1OCCC
InChIInChI=1S/C25H28N2O3/c1-4-10-21-14-20(16-23(29-6-3)24(21)30-13-5-2)15-22(17-26)25(28)27-18-19-11-8-7-9-12-19/h4,7-9,11-12,14-16H,1,5-6,10,13,18H2,2-3H3,(H,27,28)/b22-15+
InChIKeyQWTBITUZSTXPMJ-PXLXIMEGSA-N
XLogP4.83
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073157
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126080702
(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126239899
2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 3943808
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 4141683
2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 126048317
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-phenylprop-2-enamide
CID 126085319
(Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126236339
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673
(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
CID 6526761

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide (CID 126081695) is (E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(OCC)c1OCCC.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide?
The InChIKey is QWTBITUZSTXPMJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-4-10-21-14-20(16-23(29-6-3)24(21)30-13-5-2)15-22(17-26)25(28)27-18-19-11-8-7-9-12-19/h4,7-9,11-12,14-16H,1,5-6,10,13,18H2,2-3H3,(H,27,28)/b22-15+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide has a molecular weight of 404.51 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126081695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).