6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one

C19H23N3O2 — CID 82228585

IUPAC6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCCN(CC)c1ccc(CC2Oc3ccc(N)cc3NC2=O)cc1
InChIInChI=1S/C19H23N3O2/c1-3-22(4-2)15-8-5-13(6-9-15)11-18-19(23)21-16-12-14(20)7-10-17(16)24-18/h5-10,12,18H,3-4,11,20H2,1-2H3,(H,21,23)
InChIKeyLULWBUHJEDZMOI-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.06
Rot. Bonds5

About 6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one

6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 82228585) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID82228585
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCCN(CC)c1ccc(CC2Oc3ccc(N)cc3NC2=O)cc1
InChIInChI=1S/C19H23N3O2/c1-3-22(4-2)15-8-5-13(6-9-15)11-18-19(23)21-16-12-14(20)7-10-17(16)24-18/h5-10,12,18H,3-4,11,20H2,1-2H3,(H,21,23)
InChIKeyLULWBUHJEDZMOI-UHFFFAOYSA-N
XLogP3.06
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one (CID 82228585) is 6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one is CCN(CC)c1ccc(CC2Oc3ccc(N)cc3NC2=O)cc1.
What is the InChIKey of 6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LULWBUHJEDZMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-3-22(4-2)15-8-5-13(6-9-15)11-18-19(23)21-16-12-14(20)7-10-17(16)24-18/h5-10,12,18H,3-4,11,20H2,1-2H3,(H,21,23).
What are the key properties of 6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one?
6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 325.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).