3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea

C17H17N3O2 — CID 20901345

IUPAC3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea
SMILESCc1ccccc1N(C)C(=O)NCc1noc2ccccc12
InChIInChI=1S/C17H17N3O2/c1-12-7-3-5-9-15(12)20(2)17(21)18-11-14-13-8-4-6-10-16(13)22-19-14/h3-10H,11H2,1-2H3,(H,18,21)
InChIKeyRYQZVPFCEYKTKB-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.48
Rot. Bonds3

About 3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea

3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea (PubChem CID 20901345) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea
PubChem CID20901345
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea
SMILESCc1ccccc1N(C)C(=O)NCc1noc2ccccc12
InChIInChI=1S/C17H17N3O2/c1-12-7-3-5-9-15(12)20(2)17(21)18-11-14-13-8-4-6-10-16(13)22-19-14/h3-10H,11H2,1-2H3,(H,18,21)
InChIKeyRYQZVPFCEYKTKB-UHFFFAOYSA-N
XLogP3.48
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea?
The IUPAC name of 3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea (CID 20901345) is 3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea.
What is the SMILES notation for 3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea?
The canonical SMILES for 3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea is Cc1ccccc1N(C)C(=O)NCc1noc2ccccc12.
What is the InChIKey of 3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea?
The InChIKey is RYQZVPFCEYKTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-7-3-5-9-15(12)20(2)17(21)18-11-14-13-8-4-6-10-16(13)22-19-14/h3-10H,11H2,1-2H3,(H,18,21).
What are the key properties of 3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea?
3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea has a molecular weight of 295.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea is sourced from PubChem (CID 20901345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).