5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine

C14H18N4O2 — CID 116806392

IUPAC5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
SMILESCCN(CC)c1noc(C2CNc3ccccc3O2)n1
InChIInChI=1S/C14H18N4O2/c1-3-18(4-2)14-16-13(20-17-14)12-9-15-10-7-5-6-8-11(10)19-12/h5-8,12,15H,3-4,9H2,1-2H3
InChIKeyUMKHWKQLLIBOLT-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.46
Rot. Bonds4

About 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine

5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine (PubChem CID 116806392) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
PubChem CID116806392
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
SMILESCCN(CC)c1noc(C2CNc3ccccc3O2)n1
InChIInChI=1S/C14H18N4O2/c1-3-18(4-2)14-16-13(20-17-14)12-9-15-10-7-5-6-8-11(10)19-12/h5-8,12,15H,3-4,9H2,1-2H3
InChIKeyUMKHWKQLLIBOLT-UHFFFAOYSA-N
XLogP2.46
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine (CID 116806392) is 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine is CCN(CC)c1noc(C2CNc3ccccc3O2)n1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine?
The InChIKey is UMKHWKQLLIBOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-18(4-2)14-16-13(20-17-14)12-9-15-10-7-5-6-8-11(10)19-12/h5-8,12,15H,3-4,9H2,1-2H3.
What are the key properties of 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine?
5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine has a molecular weight of 274.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 116806392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).