(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide

C18H23N3O4 — CID 118400939

IUPAC(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H23N3O4/c1-13(17(10-19)18(24)20-11-16(23)12-22)14-2-4-15(5-3-14)21-6-8-25-9-7-21/h2-5,16,22-23H,6-9,11-12H2,1H3,(H,20,24)/b17-13+
InChIKeyJNBKTAROPFNJHA-GHRIWEEISA-N
MW345.40 g/mol
LogP0.29
Rot. Bonds6

About (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide

(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide (PubChem CID 118400939) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
PubChem CID118400939
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H23N3O4/c1-13(17(10-19)18(24)20-11-16(23)12-22)14-2-4-15(5-3-14)21-6-8-25-9-7-21/h2-5,16,22-23H,6-9,11-12H2,1H3,(H,20,24)/b17-13+
InChIKeyJNBKTAROPFNJHA-GHRIWEEISA-N
XLogP0.29
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide (CID 118400939) is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide is C/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide?
The InChIKey is JNBKTAROPFNJHA-GHRIWEEISA-N. The full InChI is InChI=1S/C18H23N3O4/c1-13(17(10-19)18(24)20-11-16(23)12-22)14-2-4-15(5-3-14)21-6-8-25-9-7-21/h2-5,16,22-23H,6-9,11-12H2,1H3,(H,20,24)/b17-13+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide?
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide has a molecular weight of 345.40 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide is sourced from PubChem (CID 118400939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).