2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one

C22H26N2O3 — CID 167300072

IUPAC2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(Nc3ccc(C4CCOCC4)cc3)ccc2N(C)C1=O
InChIInChI=1S/C22H26N2O3/c1-3-20-22(25)24(2)19-9-8-18(14-21(19)27-20)23-17-6-4-15(5-7-17)16-10-12-26-13-11-16/h4-9,14,16,20,23H,3,10-13H2,1-2H3
InChIKeyPJBNTMVKAKZWPA-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.46
Rot. Bonds4

About 2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one

2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one (PubChem CID 167300072) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one
PubChem CID167300072
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(Nc3ccc(C4CCOCC4)cc3)ccc2N(C)C1=O
InChIInChI=1S/C22H26N2O3/c1-3-20-22(25)24(2)19-9-8-18(14-21(19)27-20)23-17-6-4-15(5-7-17)16-10-12-26-13-11-16/h4-9,14,16,20,23H,3,10-13H2,1-2H3
InChIKeyPJBNTMVKAKZWPA-UHFFFAOYSA-N
XLogP4.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one (CID 167300072) is 2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one is CCC1Oc2cc(Nc3ccc(C4CCOCC4)cc3)ccc2N(C)C1=O.
What is the InChIKey of 2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one?
The InChIKey is PJBNTMVKAKZWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-20-22(25)24(2)19-9-8-18(14-21(19)27-20)23-17-6-4-15(5-7-17)16-10-12-26-13-11-16/h4-9,14,16,20,23H,3,10-13H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one?
2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one has a molecular weight of 366.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one is sourced from PubChem (CID 167300072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).