2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid

C17H18N2O3 — CID 82345687

IUPAC2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid
SMILESCC1CN(C(C(=O)O)c2ccccc2)c2c(N)cccc2O1
InChIInChI=1S/C17H18N2O3/c1-11-10-19(16-13(18)8-5-9-14(16)22-11)15(17(20)21)12-6-3-2-4-7-12/h2-9,11,15H,10,18H2,1H3,(H,20,21)
InChIKeyIRWVYAZKNQBMJI-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.68
Rot. Bonds3

About 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid

2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid (PubChem CID 82345687) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid
PubChem CID82345687
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid
SMILESCC1CN(C(C(=O)O)c2ccccc2)c2c(N)cccc2O1
InChIInChI=1S/C17H18N2O3/c1-11-10-19(16-13(18)8-5-9-14(16)22-11)15(17(20)21)12-6-3-2-4-7-12/h2-9,11,15H,10,18H2,1H3,(H,20,21)
InChIKeyIRWVYAZKNQBMJI-UHFFFAOYSA-N
XLogP2.68
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
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 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid?
The IUPAC name of 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid (CID 82345687) is 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid.
What is the SMILES notation for 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid?
The canonical SMILES for 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid is CC1CN(C(C(=O)O)c2ccccc2)c2c(N)cccc2O1.
What is the InChIKey of 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid?
The InChIKey is IRWVYAZKNQBMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-10-19(16-13(18)8-5-9-14(16)22-11)15(17(20)21)12-6-3-2-4-7-12/h2-9,11,15H,10,18H2,1H3,(H,20,21).
What are the key properties of 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid?
2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid has a molecular weight of 298.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid is sourced from PubChem (CID 82345687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).