1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea

C16H15N3O2 — CID 893626

IUPAC1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea
SMILESCc1nc2cc(NC(=O)NCc3ccccc3)ccc2o1
InChIInChI=1S/C16H15N3O2/c1-11-18-14-9-13(7-8-15(14)21-11)19-16(20)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,19,20)
InChIKeyVYNRNWPXEQYZPV-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.46
Rot. Bonds3

About 1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea

1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea (PubChem CID 893626) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea
PubChem CID893626
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea
SMILESCc1nc2cc(NC(=O)NCc3ccccc3)ccc2o1
InChIInChI=1S/C16H15N3O2/c1-11-18-14-9-13(7-8-15(14)21-11)19-16(20)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,19,20)
InChIKeyVYNRNWPXEQYZPV-UHFFFAOYSA-N
XLogP3.46
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The IUPAC name of 1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea (CID 893626) is 1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea.
What is the SMILES notation for 1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The canonical SMILES for 1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea is Cc1nc2cc(NC(=O)NCc3ccccc3)ccc2o1.
What is the InChIKey of 1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The InChIKey is VYNRNWPXEQYZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-18-14-9-13(7-8-15(14)21-11)19-16(20)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,19,20).
What are the key properties of 1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea has a molecular weight of 281.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea is sourced from PubChem (CID 893626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).