(E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide

C21H24N2O2 — CID 10172112

IUPAC(E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NCCO3)cc1
InChIInChI=1S/C21H24N2O2/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(24)23-17-9-10-19-18(14-17)22-12-13-25-19/h4-11,14,22H,12-13H2,1-3H3,(H,23,24)/b11-6+
InChIKeyJJHKVNJBDRGMKW-IZZDOVSWSA-N
MW336.44 g/mol
LogP4.44
Rot. Bonds3

About (E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 10172112) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID10172112
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NCCO3)cc1
InChIInChI=1S/C21H24N2O2/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(24)23-17-9-10-19-18(14-17)22-12-13-25-19/h4-11,14,22H,12-13H2,1-3H3,(H,23,24)/b11-6+
InChIKeyJJHKVNJBDRGMKW-IZZDOVSWSA-N
XLogP4.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide (CID 10172112) is (E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NCCO3)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is JJHKVNJBDRGMKW-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(24)23-17-9-10-19-18(14-17)22-12-13-25-19/h4-11,14,22H,12-13H2,1-3H3,(H,23,24)/b11-6+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 336.44 g/mol, XLogP of 4.44, 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-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 10172112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).