(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide

C21H22N2O3 — CID 10215462

IUPAC(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)15-7-4-14(5-8-15)6-11-19(24)22-16-9-10-17-18(12-16)26-13-20(25)23-17/h4-12H,13H2,1-3H3,(H,22,24)(H,23,25)/b11-6+
InChIKeyCRJCMPVAZDKUKX-IZZDOVSWSA-N
MW350.42 g/mol
LogP3.97
Rot. Bonds3

About (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide (PubChem CID 10215462) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide
PubChem CID10215462
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)15-7-4-14(5-8-15)6-11-19(24)22-16-9-10-17-18(12-16)26-13-20(25)23-17/h4-12H,13H2,1-3H3,(H,22,24)(H,23,25)/b11-6+
InChIKeyCRJCMPVAZDKUKX-IZZDOVSWSA-N
XLogP3.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Amg-9810
CID 680502
N-(4-Benzyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-methanesulfonamide
CID 6488693
3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide
CID 680501
(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2176119
2-Methoxy-N-[4-(4-methyl-benzyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl]-acetamide
CID 6488708
(2Z)-2-benzylidene-2H-1,4-benzoxazin-3(4H)-one
CID 12348491
N-[4-(2-Fluoro-benzyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl]-2-methoxy-acetamide
CID 18524667
(E)-3-(4-tert-butylphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 749814
3-(4-tert-butylphenyl)-N-(3-methoxyphenyl)acrylamide
CID 6146604
2-(4-tert-butylbenzylidene)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)butanamide
CID 10126213
3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)acrylamide
CID 10172112
(2E)-3-[4-(tert-Butyl)phenyl]-N-[3-(2-hydroxyethoxy)phenyl]prop-2-enamide
CID 10193484

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide (CID 10215462) is (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCC(=O)N3)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide?
The InChIKey is CRJCMPVAZDKUKX-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)15-7-4-14(5-8-15)6-11-19(24)22-16-9-10-17-18(12-16)26-13-20(25)23-17/h4-12H,13H2,1-3H3,(H,22,24)(H,23,25)/b11-6+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide is sourced from PubChem (CID 10215462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).