N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C22H28N2O3 — CID 90918505

IUPACN-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCCC(C)(C)c1cc(C)c(N(C)C(=O)C2CNc3ccccc3O2)cc1O
InChIInChI=1S/C22H28N2O3/c1-6-22(3,4)15-11-14(2)17(12-18(15)25)24(5)21(26)20-13-23-16-9-7-8-10-19(16)27-20/h7-12,20,23,25H,6,13H2,1-5H3
InChIKeyKMPUAELYIIOYBB-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.22
Rot. Bonds4

About N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 90918505) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID90918505
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCCC(C)(C)c1cc(C)c(N(C)C(=O)C2CNc3ccccc3O2)cc1O
InChIInChI=1S/C22H28N2O3/c1-6-22(3,4)15-11-14(2)17(12-18(15)25)24(5)21(26)20-13-23-16-9-7-8-10-19(16)27-20/h7-12,20,23,25H,6,13H2,1-5H3
InChIKeyKMPUAELYIIOYBB-UHFFFAOYSA-N
XLogP4.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 90918505) is N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CCC(C)(C)c1cc(C)c(N(C)C(=O)C2CNc3ccccc3O2)cc1O.
What is the InChIKey of N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is KMPUAELYIIOYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-6-22(3,4)15-11-14(2)17(12-18(15)25)24(5)21(26)20-13-23-16-9-7-8-10-19(16)27-20/h7-12,20,23,25H,6,13H2,1-5H3.
What are the key properties of N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 90918505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).