N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C20H22N2O3 — CID 5295551

IUPACN-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)15-7-4-13(5-8-15)11-21-19(24)14-6-9-17-16(10-14)22-18(23)12-25-17/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyLTEMSSPLCZTGSU-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.24
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 5295551) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID5295551
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)15-7-4-13(5-8-15)11-21-19(24)14-6-9-17-16(10-14)22-18(23)12-25-17/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyLTEMSSPLCZTGSU-UHFFFAOYSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 5295551) is N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CC(C)(C)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is LTEMSSPLCZTGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(2,3)15-7-4-13(5-8-15)11-21-19(24)14-6-9-17-16(10-14)22-18(23)12-25-17/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 5295551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).