N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C21H24N2O3 — CID 134043362

IUPACN-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N2O3/c1-13(14-5-8-16(9-6-14)21(2,3)4)22-20(25)15-7-10-17-18(11-15)26-12-19(24)23-17/h5-11,13H,12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyQMSJMPLUWIKWER-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.81
Rot. Bonds3

About N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 134043362) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID134043362
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N2O3/c1-13(14-5-8-16(9-6-14)21(2,3)4)22-20(25)15-7-10-17-18(11-15)26-12-19(24)23-17/h5-11,13H,12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyQMSJMPLUWIKWER-UHFFFAOYSA-N
XLogP3.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39968289
3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17449790
N-(1-hydroxybutan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418065
N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 154868761
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 61343515
(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
CID 119361799
(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
CID 125147633
N-[(4-chlorophenyl)-phenylmethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55372147
propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 55440083
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18114889

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 134043362) is N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CC(NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is QMSJMPLUWIKWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13(14-5-8-16(9-6-14)21(2,3)4)22-20(25)15-7-10-17-18(11-15)26-12-19(24)23-17/h5-11,13H,12H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 134043362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).