2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide

C22H20N6O2 — CID 76884770

IUPAC2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide
SMILESN#CC(=Cc1cnn(-c2ccccc2)n1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H20N6O2/c23-15-17(14-19-16-24-28(26-19)21-4-2-1-3-5-21)22(29)25-18-6-8-20(9-7-18)27-10-12-30-13-11-27/h1-9,14,16H,10-13H2,(H,25,29)
InChIKeyKLEMDDVZPRGOOY-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.65
Rot. Bonds5

About 2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide

2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide (PubChem CID 76884770) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide
PubChem CID76884770
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide
SMILESN#CC(=Cc1cnn(-c2ccccc2)n1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H20N6O2/c23-15-17(14-19-16-24-28(26-19)21-4-2-1-3-5-21)22(29)25-18-6-8-20(9-7-18)27-10-12-30-13-11-27/h1-9,14,16H,10-13H2,(H,25,29)
InChIKeyKLEMDDVZPRGOOY-UHFFFAOYSA-N
XLogP2.65
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(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
(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-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 9043828
(E)-2-cyano-N-(4-methylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 52683211
2-cyano-3-(4-morpholin-4-ylphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 3421130
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
(Z)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2414857
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide (CID 76884770) is 2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide is N#CC(=Cc1cnn(-c2ccccc2)n1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide?
The InChIKey is KLEMDDVZPRGOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c23-15-17(14-19-16-24-28(26-19)21-4-2-1-3-5-21)22(29)25-18-6-8-20(9-7-18)27-10-12-30-13-11-27/h1-9,14,16H,10-13H2,(H,25,29).
What are the key properties of 2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide?
2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide has a molecular weight of 400.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-phenyltriazol-4-yl)prop-2-enamide is sourced from PubChem (CID 76884770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).