7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one

C18H20N2O3 — CID 28815965

IUPAC7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(N)ccc2N(CCOc2ccccc2)C1=O
InChIInChI=1S/C18H20N2O3/c1-18(2)17(21)20(10-11-22-14-6-4-3-5-7-14)15-9-8-13(19)12-16(15)23-18/h3-9,12H,10-11,19H2,1-2H3
InChIKeyAAYSCSGOOVVCEL-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.85
Rot. Bonds4

About 7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one

7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one (PubChem CID 28815965) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one
PubChem CID28815965
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(N)ccc2N(CCOc2ccccc2)C1=O
InChIInChI=1S/C18H20N2O3/c1-18(2)17(21)20(10-11-22-14-6-4-3-5-7-14)15-9-8-13(19)12-16(15)23-18/h3-9,12H,10-11,19H2,1-2H3
InChIKeyAAYSCSGOOVVCEL-UHFFFAOYSA-N
XLogP2.85
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one (CID 28815965) is 7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one is CC1(C)Oc2cc(N)ccc2N(CCOc2ccccc2)C1=O.
What is the InChIKey of 7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is AAYSCSGOOVVCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-18(2)17(21)20(10-11-22-14-6-4-3-5-7-14)15-9-8-13(19)12-16(15)23-18/h3-9,12H,10-11,19H2,1-2H3.
What are the key properties of 7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one?
7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 312.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28815965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).