6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

C20H24N2O2 — CID 82162351

IUPAC6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccc(N)cc2N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C20H24N2O2/c1-4-20(5-2)19(23)22(13-15-8-6-14(3)7-9-15)17-12-16(21)10-11-18(17)24-20/h6-12H,4-5,13,21H2,1-3H3
InChIKeyPUIASKCYODEUCB-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.06
Rot. Bonds4

About 6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 82162351) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID82162351
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccc(N)cc2N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C20H24N2O2/c1-4-20(5-2)19(23)22(13-15-8-6-14(3)7-9-15)17-12-16(21)10-11-18(17)24-20/h6-12H,4-5,13,21H2,1-3H3
InChIKeyPUIASKCYODEUCB-UHFFFAOYSA-N
XLogP4.06
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 28816020
6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82162379
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 94777298
6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82162369
7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82019360
7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28815928
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816003
7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one
CID 82162439
7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one
CID 94777596
4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82162660

Frequently Asked Questions

What is the IUPAC name of 6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 82162351) is 6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is CCC1(CC)Oc2ccc(N)cc2N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of 6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is PUIASKCYODEUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-4-20(5-2)19(23)22(13-15-8-6-14(3)7-9-15)17-12-16(21)10-11-18(17)24-20/h6-12H,4-5,13,21H2,1-3H3.
What are the key properties of 6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 324.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 82162351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).