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

C18H18N2O3 — CID 70414987

IUPAC7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one
SMILESCCC(COc1nc2cc(N)ccc2c(=O)o1)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-2-12(13-6-4-3-5-7-13)11-22-18-20-16-10-14(19)8-9-15(16)17(21)23-18/h3-10,12H,2,11,19H2,1H3
InChIKeyVUKZVLHRZQMQRP-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.34
Rot. Bonds5

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

7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one (PubChem CID 70414987) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one
PubChem CID70414987
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one
SMILESCCC(COc1nc2cc(N)ccc2c(=O)o1)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-2-12(13-6-4-3-5-7-13)11-22-18-20-16-10-14(19)8-9-15(16)17(21)23-18/h3-10,12H,2,11,19H2,1H3
InChIKeyVUKZVLHRZQMQRP-UHFFFAOYSA-N
XLogP3.34
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenylbutoxy)-3,1-benzoxazin-4-one?
The IUPAC name of 7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one (CID 70414987) is 7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one.
What is the SMILES notation for 7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one?
The canonical SMILES for 7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one is CCC(COc1nc2cc(N)ccc2c(=O)o1)c1ccccc1.
What is the InChIKey of 7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one?
The InChIKey is VUKZVLHRZQMQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-12(13-6-4-3-5-7-13)11-22-18-20-16-10-14(19)8-9-15(16)17(21)23-18/h3-10,12H,2,11,19H2,1H3.
What are the key properties of 7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one?
7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one has a molecular weight of 310.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one is sourced from PubChem (CID 70414987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).