N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide

C15H18N2O2 — CID 67933363

IUPACN-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
SMILESCC(O)=C(C#N)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H18N2O2/c1-10(18)13(9-16)14(19)17-12-7-5-11(6-8-12)15(2,3)4/h5-8,18H,1-4H3,(H,17,19)
InChIKeyNVNDYSYJDQEYDB-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.28
Rot. Bonds2

About N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide

N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide (PubChem CID 67933363) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
PubChem CID67933363
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC NameN-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
SMILESCC(O)=C(C#N)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H18N2O2/c1-10(18)13(9-16)14(19)17-12-7-5-11(6-8-12)15(2,3)4/h5-8,18H,1-4H3,(H,17,19)
InChIKeyNVNDYSYJDQEYDB-UHFFFAOYSA-N
XLogP3.28
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.28
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-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
(Z)-2-cyano-N-[4-(1-cycloprop-2-en-1-yl-1-fluoroethyl)phenyl]-3-hydroxybut-2-enamide
CID 163635628
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide;methane
CID 157449407
2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
CID 67673624
(Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide
CID 150075770
(Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 110186748
N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
CID 43315681
(Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide
CID 173373379
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
CID 59879565
N-(4-tert-butylphenyl)-N'-(4-iodophenyl)oxamide
CID 108529818

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide (CID 67933363) is N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide is CC(O)=C(C#N)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide?
The InChIKey is NVNDYSYJDQEYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(18)13(9-16)14(19)17-12-7-5-11(6-8-12)15(2,3)4/h5-8,18H,1-4H3,(H,17,19).
What are the key properties of N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide?
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide has a molecular weight of 258.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide is sourced from PubChem (CID 67933363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).