3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea

C17H17N3O2 — CID 46274750

IUPAC3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NCc1noc2ccccc12
InChIInChI=1S/C17H17N3O2/c1-20(12-13-7-3-2-4-8-13)17(21)18-11-15-14-9-5-6-10-16(14)22-19-15/h2-10H,11-12H2,1H3,(H,18,21)
InChIKeyQPRZLSCNAWYGPK-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.17
Rot. Bonds4

About 3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea

3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea (PubChem CID 46274750) 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-benzyl-1-methylurea.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea
PubChem CID46274750
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NCc1noc2ccccc12
InChIInChI=1S/C17H17N3O2/c1-20(12-13-7-3-2-4-8-13)17(21)18-11-15-14-9-5-6-10-16(14)22-19-15/h2-10H,11-12H2,1H3,(H,18,21)
InChIKeyQPRZLSCNAWYGPK-UHFFFAOYSA-N
XLogP3.17
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-benzyl-N-methylacetamide
CID 22519666
3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea
CID 20901345
3-(1,2-benzoxazol-3-ylmethyl)-1-cyclohexyl-1-methylurea
CID 20901318
3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea
CID 20901337
3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea
CID 20901344
3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
CID 60988386
3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea
CID 24664576
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 27533724
2-(1,2-benzoxazol-3-yl)-N-[3-[benzyl(propan-2-yl)amino]propyl]acetamide
CID 22519768
2-(1,2-benzoxazol-3-yl)-N-benzyl-N-(2-hydroxyethyl)acetamide
CID 78855126
2-(1,2-benzoxazol-3-yl)-N',N'-diphenylacetohydrazide
CID 47009947

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea?
The IUPAC name of 3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea (CID 46274750) is 3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea.
What is the SMILES notation for 3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea?
The canonical SMILES for 3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea is CN(Cc1ccccc1)C(=O)NCc1noc2ccccc12.
What is the InChIKey of 3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea?
The InChIKey is QPRZLSCNAWYGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-20(12-13-7-3-2-4-8-13)17(21)18-11-15-14-9-5-6-10-16(14)22-19-15/h2-10H,11-12H2,1H3,(H,18,21).
What are the key properties of 3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea?
3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea has a molecular weight of 295.34 g/mol, XLogP of 3.17, 4 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-benzyl-1-methylurea is sourced from PubChem (CID 46274750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).