3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea

C13H16BrN3O2 — CID 125419894

IUPAC3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCc1nc2ccc(Br)cc2o1
InChIInChI=1S/C13H16BrN3O2/c1-3-17(4-2)13(18)15-8-12-16-10-6-5-9(14)7-11(10)19-12/h5-7H,3-4,8H2,1-2H3,(H,15,18)
InChIKeyQATZVSVIRQLZSH-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.14
Rot. Bonds4

About 3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea

3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea (PubChem CID 125419894) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea
PubChem CID125419894
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCc1nc2ccc(Br)cc2o1
InChIInChI=1S/C13H16BrN3O2/c1-3-17(4-2)13(18)15-8-12-16-10-6-5-9(14)7-11(10)19-12/h5-7H,3-4,8H2,1-2H3,(H,15,18)
InChIKeyQATZVSVIRQLZSH-UHFFFAOYSA-N
XLogP3.14
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea?
The IUPAC name of 3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea (CID 125419894) is 3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea?
The canonical SMILES for 3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea is CCN(CC)C(=O)NCc1nc2ccc(Br)cc2o1.
What is the InChIKey of 3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea?
The InChIKey is QATZVSVIRQLZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-3-17(4-2)13(18)15-8-12-16-10-6-5-9(14)7-11(10)19-12/h5-7H,3-4,8H2,1-2H3,(H,15,18).
What are the key properties of 3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea?
3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea has a molecular weight of 326.19 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea is sourced from PubChem (CID 125419894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).