2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide

C20H28N4O4 — CID 123511820

IUPAC2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
SMILESCC(=C(C#N)C(=O)NCC(O)CO)c1ccc(NCCN2CCOCC2)cc1
InChIInChI=1S/C20H28N4O4/c1-15(19(12-21)20(27)23-13-18(26)14-25)16-2-4-17(5-3-16)22-6-7-24-8-10-28-11-9-24/h2-5,18,22,25-26H,6-11,13-14H2,1H3,(H,23,27)
InChIKeyQHEIJPISRNSYNC-UHFFFAOYSA-N
MW388.47 g/mol
LogP0.20
Rot. Bonds9

About 2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide

2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide (PubChem CID 123511820) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
PubChem CID123511820
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
SMILESCC(=C(C#N)C(=O)NCC(O)CO)c1ccc(NCCN2CCOCC2)cc1
InChIInChI=1S/C20H28N4O4/c1-15(19(12-21)20(27)23-13-18(26)14-25)16-2-4-17(5-3-16)22-6-7-24-8-10-28-11-9-24/h2-5,18,22,25-26H,6-11,13-14H2,1H3,(H,23,27)
InChIKeyQHEIJPISRNSYNC-UHFFFAOYSA-N
XLogP0.20
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
CID 118400939
(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile
CID 144927875
2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
CID 122682702
2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 123143094
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide
CID 123701155
(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 130375213
(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile
CID 145041328
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
CID 122682589
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(2-methoxyethyl)but-2-enamide;(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-methoxyethyl)but-2-enamide;(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(2-methoxyethyl)but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)but-2-enamide
CID 159896924
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide
CID 145041326
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide
CID 166480439

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide?
The IUPAC name of 2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide (CID 123511820) is 2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide?
The canonical SMILES for 2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide is CC(=C(C#N)C(=O)NCC(O)CO)c1ccc(NCCN2CCOCC2)cc1.
What is the InChIKey of 2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide?
The InChIKey is QHEIJPISRNSYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-15(19(12-21)20(27)23-13-18(26)14-25)16-2-4-17(5-3-16)22-6-7-24-8-10-28-11-9-24/h2-5,18,22,25-26H,6-11,13-14H2,1H3,(H,23,27).
What are the key properties of 2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide?
2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide has a molecular weight of 388.47 g/mol, XLogP of 0.20, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide is sourced from PubChem (CID 123511820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).