2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide

C14H16N2O2 — CID 67839967

IUPAC2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide
SMILESCC(O)=C(C#N)C(=O)NCC(C)c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-10(12-6-4-3-5-7-12)9-16-14(18)13(8-15)11(2)17/h3-7,10,17H,9H2,1-2H3,(H,16,18)
InChIKeyWMRXIEFRRCMLHZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.26
Rot. Bonds4

About 2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide

2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide (PubChem CID 67839967) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide.

Molecular Properties

Compound Name2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide
PubChem CID67839967
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide
SMILESCC(O)=C(C#N)C(=O)NCC(C)c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-10(12-6-4-3-5-7-12)9-16-14(18)13(8-15)11(2)17/h3-7,10,17H,9H2,1-2H3,(H,16,18)
InChIKeyWMRXIEFRRCMLHZ-UHFFFAOYSA-N
XLogP2.26
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide
CID 67841585
2-cyano-3-methyl-N-(2-phenylpropyl)butanamide
CID 113430213
bicyclo[2.2.0]hexa-1,3,5-triene;N-(2-phenylpropyl)acetamide
CID 175348879
2-iodo-N-(2-phenylpropyl)acetamide
CID 64787373
2-amino-N-(2-phenylpropyl)propanamide
CID 60703339
2-chloro-N-(2-phenylpropyl)propanamide
CID 4961581
2-(4-cyanophenoxy)-N-(2-phenylpropyl)acetamide
CID 16540648
(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid
CID 107840975
1-ethyl-1-methyl-3-[(2S)-2-phenylpropyl]urea
CID 97028200
2-(azetidin-3-yl)-N-(2-phenylpropyl)acetamide
CID 64611219
4-methyl-N-[(2R)-2-phenylpropyl]benzamide
CID 9302175
(2R)-2-(dimethylamino)-2-phenyl-N-[(2R)-2-phenylpropyl]acetamide
CID 99645937

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide?
The IUPAC name of 2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide (CID 67839967) is 2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide.
What is the SMILES notation for 2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide?
The canonical SMILES for 2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide is CC(O)=C(C#N)C(=O)NCC(C)c1ccccc1.
What is the InChIKey of 2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide?
The InChIKey is WMRXIEFRRCMLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(12-6-4-3-5-7-12)9-16-14(18)13(8-15)11(2)17/h3-7,10,17H,9H2,1-2H3,(H,16,18).
What are the key properties of 2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide?
2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide has a molecular weight of 244.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide is sourced from PubChem (CID 67839967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).