(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile

C17H17N3O2 — CID 2744918

IUPAC(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile
SMILESCC(C)(C)c1cc(C(=O)/C(C#N)=C/Nc2ccccc2)no1
InChIInChI=1S/C17H17N3O2/c1-17(2,3)15-9-14(20-22-15)16(21)12(10-18)11-19-13-7-5-4-6-8-13/h4-9,11,19H,1-3H3/b12-11+
InChIKeyMWXVIIHZSRGLFA-VAWYXSNFSA-N
MW295.34 g/mol
LogP3.67
Rot. Bonds4

About (E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile

(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile (PubChem CID 2744918) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile
PubChem CID2744918
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile
SMILESCC(C)(C)c1cc(C(=O)/C(C#N)=C/Nc2ccccc2)no1
InChIInChI=1S/C17H17N3O2/c1-17(2,3)15-9-14(20-22-15)16(21)12(10-18)11-19-13-7-5-4-6-8-13/h4-9,11,19H,1-3H3/b12-11+
InChIKeyMWXVIIHZSRGLFA-VAWYXSNFSA-N
XLogP3.67
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
CID 11559806
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 71711932
3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile
CID 67024226
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide
CID 71712071
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
CID 22302401
(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile
CID 163936740
(Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile
CID 2742259
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
(Z)-3-anilino-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830737

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile (CID 2744918) is (E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile is CC(C)(C)c1cc(C(=O)/C(C#N)=C/Nc2ccccc2)no1.
What is the InChIKey of (E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile?
The InChIKey is MWXVIIHZSRGLFA-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-17(2,3)15-9-14(20-22-15)16(21)12(10-18)11-19-13-7-5-4-6-8-13/h4-9,11,19H,1-3H3/b12-11+.
What are the key properties of (E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile?
(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile has a molecular weight of 295.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2744918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).