(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide

C22H20N4O3 — CID 9043828

IUPAC(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
SMILESN#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H20N4O3/c23-9-12-29-21-7-1-17(2-8-21)15-18(16-24)22(27)25-19-3-5-20(6-4-19)26-10-13-28-14-11-26/h1-8,15H,10-14H2,(H,25,27)/b18-15+
InChIKeySYRFBWCMKZBLJX-OBGWFSINSA-N
MW388.43 g/mol
LogP2.97
Rot. Bonds6

About (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide

(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide (PubChem CID 9043828) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
PubChem CID9043828
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
SMILESN#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H20N4O3/c23-9-12-29-21-7-1-17(2-8-21)15-18(16-24)22(27)25-19-3-5-20(6-4-19)26-10-13-28-14-11-26/h1-8,15H,10-14H2,(H,25,27)/b18-15+
InChIKeySYRFBWCMKZBLJX-OBGWFSINSA-N
XLogP2.97
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51109586
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 9353261
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 126235804
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 9365750
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784610
(Z)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2414857
2-[(5Z)-5-[[4-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126361516
(E)-2-cyano-N-(4-methylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 52683211

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide (CID 9043828) is (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide is N#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide?
The InChIKey is SYRFBWCMKZBLJX-OBGWFSINSA-N. The full InChI is InChI=1S/C22H20N4O3/c23-9-12-29-21-7-1-17(2-8-21)15-18(16-24)22(27)25-19-3-5-20(6-4-19)26-10-13-28-14-11-26/h1-8,15H,10-14H2,(H,25,27)/b18-15+.
What are the key properties of (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide has a molecular weight of 388.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide is sourced from PubChem (CID 9043828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).