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

C18H25N3O3 — CID 123701155

IUPAC2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide
SMILESCCN(CC)c1ccc(C(C)=C(C#N)C(=O)NCC(O)CO)cc1
InChIInChI=1S/C18H25N3O3/c1-4-21(5-2)15-8-6-14(7-9-15)13(3)17(10-19)18(24)20-11-16(23)12-22/h6-9,16,22-23H,4-5,11-12H2,1-3H3,(H,20,24)
InChIKeyJYQKYFVJZKIQSB-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.30
Rot. Bonds8

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

2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide (PubChem CID 123701155) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide
PubChem CID123701155
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide
SMILESCCN(CC)c1ccc(C(C)=C(C#N)C(=O)NCC(O)CO)cc1
InChIInChI=1S/C18H25N3O3/c1-4-21(5-2)15-8-6-14(7-9-15)13(3)17(10-19)18(24)20-11-16(23)12-22/h6-9,16,22-23H,4-5,11-12H2,1-3H3,(H,20,24)
InChIKeyJYQKYFVJZKIQSB-UHFFFAOYSA-N
XLogP1.30
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
CID 118400939
2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
CID 123511820
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 118400972
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
(E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol
CID 153371359
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 118401092
4-(diethylamino)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312704
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide
CID 166868620
4-(diethylamino)-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 79031417
(E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane
CID 144927988
2-cyano-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 123823635
N-(4-acetylphenyl)-N'-[4-(diethylamino)phenyl]oxamide
CID 108514837

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide?
The IUPAC name of 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide (CID 123701155) is 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide is CCN(CC)c1ccc(C(C)=C(C#N)C(=O)NCC(O)CO)cc1.
What is the InChIKey of 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide?
The InChIKey is JYQKYFVJZKIQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-4-21(5-2)15-8-6-14(7-9-15)13(3)17(10-19)18(24)20-11-16(23)12-22/h6-9,16,22-23H,4-5,11-12H2,1-3H3,(H,20,24).
What are the key properties of 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide?
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide has a molecular weight of 331.42 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide is sourced from PubChem (CID 123701155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).