1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane

C16H24N2O4 — CID 153376440

IUPAC1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane
SMILESCCC(OC)OC.CCCC(=O)c1ccc2c(N)noc2c1
InChIInChI=1S/C11H12N2O2.C5H12O2/c1-2-3-9(14)7-4-5-8-10(6-7)15-13-11(8)12;1-4-5(6-2)7-3/h4-6H,2-3H2,1H3,(H2,12,13);5H,4H2,1-3H3
InChIKeyZDZIIKZAMYMQFZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.41
Rot. Bonds6

About 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane

1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane (PubChem CID 153376440) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane
PubChem CID153376440
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane
SMILESCCC(OC)OC.CCCC(=O)c1ccc2c(N)noc2c1
InChIInChI=1S/C11H12N2O2.C5H12O2/c1-2-3-9(14)7-4-5-8-10(6-7)15-13-11(8)12;1-4-5(6-2)7-3/h4-6H,2-3H2,1H3,(H2,12,13);5H,4H2,1-3H3
InChIKeyZDZIIKZAMYMQFZ-UHFFFAOYSA-N
XLogP3.41
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane (CID 153376440) is 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane is CCC(OC)OC.CCCC(=O)c1ccc2c(N)noc2c1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane?
The InChIKey is ZDZIIKZAMYMQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C5H12O2/c1-2-3-9(14)7-4-5-8-10(6-7)15-13-11(8)12;1-4-5(6-2)7-3/h4-6H,2-3H2,1H3,(H2,12,13);5H,4H2,1-3H3.
What are the key properties of 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane?
1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane has a molecular weight of 308.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane is sourced from PubChem (CID 153376440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).