(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

C26H25N3O3 — CID 56534468

IUPAC(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCCOc1ccc(N(CCC#N)C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C26H25N3O3/c1-2-31-24-14-10-23(11-15-24)29(19-5-17-27)26(30)16-9-21-7-12-25(13-8-21)32-20-22-6-3-4-18-28-22/h3-4,6-16,18H,2,5,19-20H2,1H3/b16-9+
InChIKeyBPAAWIURXJXFHK-CXUHLZMHSA-N
MW427.50 g/mol
LogP5.02
Rot. Bonds10

About (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 56534468) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID56534468
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCCOc1ccc(N(CCC#N)C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C26H25N3O3/c1-2-31-24-14-10-23(11-15-24)29(19-5-17-27)26(30)16-9-21-7-12-25(13-8-21)32-20-22-6-3-4-18-28-22/h3-4,6-16,18H,2,5,19-20H2,1H3/b16-9+
InChIKeyBPAAWIURXJXFHK-CXUHLZMHSA-N
XLogP5.02
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 56534564
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 55362882
(E)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
(E)-N-(2-methoxyethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55985412
methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 160761825
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 75433996
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 60535776
(E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55904920
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 55355312
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 98716837
(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 55771914

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (CID 56534468) is (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is CCOc1ccc(N(CCC#N)C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1.
What is the InChIKey of (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is BPAAWIURXJXFHK-CXUHLZMHSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-2-31-24-14-10-23(11-15-24)29(19-5-17-27)26(30)16-9-21-7-12-25(13-8-21)32-20-22-6-3-4-18-28-22/h3-4,6-16,18H,2,5,19-20H2,1H3/b16-9+.
What are the key properties of (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 427.50 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 56534468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).