6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one

C19H22N2O3 — CID 82229315

IUPAC6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3ccc(N)cc3N(CCO)C2=O)cc1C
InChIInChI=1S/C19H22N2O3/c1-12-3-4-14(9-13(12)2)10-18-19(23)21(7-8-22)16-11-15(20)5-6-17(16)24-18/h3-6,9,11,18,22H,7-8,10,20H2,1-2H3
InChIKeyXGCNBFUJZLORAF-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.21
Rot. Bonds4

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

6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one (PubChem CID 82229315) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
PubChem CID82229315
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3ccc(N)cc3N(CCO)C2=O)cc1C
InChIInChI=1S/C19H22N2O3/c1-12-3-4-14(9-13(12)2)10-18-19(23)21(7-8-22)16-11-15(20)5-6-17(16)24-18/h3-6,9,11,18,22H,7-8,10,20H2,1-2H3
InChIKeyXGCNBFUJZLORAF-UHFFFAOYSA-N
XLogP2.21
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.21
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 6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one (CID 82229315) is 6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one is Cc1ccc(CC2Oc3ccc(N)cc3N(CCO)C2=O)cc1C.
What is the InChIKey of 6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is XGCNBFUJZLORAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12-3-4-14(9-13(12)2)10-18-19(23)21(7-8-22)16-11-15(20)5-6-17(16)24-18/h3-6,9,11,18,22H,7-8,10,20H2,1-2H3.
What are the key properties of 6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 326.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82229315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).