3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

C13H16N4O2 — CID 75452414

IUPAC3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCc1nc(CN(C)C(=O)NCc2ccccc2)no1
InChIInChI=1S/C13H16N4O2/c1-10-15-12(16-19-10)9-17(2)13(18)14-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,18)
InChIKeyPJEZJQAJZPRJER-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.72
Rot. Bonds4

About 3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (PubChem CID 75452414) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
PubChem CID75452414
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCc1nc(CN(C)C(=O)NCc2ccccc2)no1
InChIInChI=1S/C13H16N4O2/c1-10-15-12(16-19-10)9-17(2)13(18)14-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,18)
InChIKeyPJEZJQAJZPRJER-UHFFFAOYSA-N
XLogP1.72
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The IUPAC name of 3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (CID 75452414) is 3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.
What is the SMILES notation for 3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The canonical SMILES for 3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is Cc1nc(CN(C)C(=O)NCc2ccccc2)no1.
What is the InChIKey of 3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The InChIKey is PJEZJQAJZPRJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10-15-12(16-19-10)9-17(2)13(18)14-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,18).
What are the key properties of 3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea has a molecular weight of 260.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is sourced from PubChem (CID 75452414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).