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

C16H24N2O3 — CID 82028572

IUPAC6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC(C)CC(N)c1ccc2c(c1)N(CCO)C(=O)C(C)O2
InChIInChI=1S/C16H24N2O3/c1-10(2)8-13(17)12-4-5-15-14(9-12)18(6-7-19)16(20)11(3)21-15/h4-5,9-11,13,19H,6-8,17H2,1-3H3
InChIKeyZCIHUYHOMSOXPA-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.84
Rot. Bonds5

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

6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 82028572) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID82028572
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC(C)CC(N)c1ccc2c(c1)N(CCO)C(=O)C(C)O2
InChIInChI=1S/C16H24N2O3/c1-10(2)8-13(17)12-4-5-15-14(9-12)18(6-7-19)16(20)11(3)21-15/h4-5,9-11,13,19H,6-8,17H2,1-3H3
InChIKeyZCIHUYHOMSOXPA-UHFFFAOYSA-N
XLogP1.84
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one (CID 82028572) is 6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one is CC(C)CC(N)c1ccc2c(c1)N(CCO)C(=O)C(C)O2.
What is the InChIKey of 6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is ZCIHUYHOMSOXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)8-13(17)12-4-5-15-14(9-12)18(6-7-19)16(20)11(3)21-15/h4-5,9-11,13,19H,6-8,17H2,1-3H3.
What are the key properties of 6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one?
6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 292.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).