6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one

C16H24N2O2 — CID 82028534

IUPAC6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)Oc2ccc(C(N)CC(C)C)cc21
InChIInChI=1S/C16H24N2O2/c1-5-18-14-9-12(13(17)8-10(2)3)6-7-15(14)20-11(4)16(18)19/h6-7,9-11,13H,5,8,17H2,1-4H3
InChIKeyWFGYUUNIPCNWQF-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.87
Rot. Bonds4

About 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one

6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one (PubChem CID 82028534) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
PubChem CID82028534
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)Oc2ccc(C(N)CC(C)C)cc21
InChIInChI=1S/C16H24N2O2/c1-5-18-14-9-12(13(17)8-10(2)3)6-7-15(14)20-11(4)16(18)19/h6-7,9-11,13H,5,8,17H2,1-4H3
InChIKeyWFGYUUNIPCNWQF-UHFFFAOYSA-N
XLogP2.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one (CID 82028534) is 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one is CCN1C(=O)C(C)Oc2ccc(C(N)CC(C)C)cc21.
What is the InChIKey of 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is WFGYUUNIPCNWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-5-18-14-9-12(13(17)8-10(2)3)6-7-15(14)20-11(4)16(18)19/h6-7,9-11,13H,5,8,17H2,1-4H3.
What are the key properties of 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one?
6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 276.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).