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

C12H22N4O2 — CID 91661845

IUPAC1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea
SMILESCc1nc(CNC(=O)NCC(C)(C)C(C)C)no1
InChIInChI=1S/C12H22N4O2/c1-8(2)12(4,5)7-14-11(17)13-6-10-15-9(3)18-16-10/h8H,6-7H2,1-5H3,(H2,13,14,17)
InChIKeyAMFSTPVYURBLFF-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.86
Rot. Bonds5

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

1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea (PubChem CID 91661845) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea.

Molecular Properties

Compound Name1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea
PubChem CID91661845
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea
SMILESCc1nc(CNC(=O)NCC(C)(C)C(C)C)no1
InChIInChI=1S/C12H22N4O2/c1-8(2)12(4,5)7-14-11(17)13-6-10-15-9(3)18-16-10/h8H,6-7H2,1-5H3,(H2,13,14,17)
InChIKeyAMFSTPVYURBLFF-UHFFFAOYSA-N
XLogP1.86
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea?
The IUPAC name of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea (CID 91661845) is 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea.
What is the SMILES notation for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea?
The canonical SMILES for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea is Cc1nc(CNC(=O)NCC(C)(C)C(C)C)no1.
What is the InChIKey of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea?
The InChIKey is AMFSTPVYURBLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-8(2)12(4,5)7-14-11(17)13-6-10-15-9(3)18-16-10/h8H,6-7H2,1-5H3,(H2,13,14,17).
What are the key properties of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea?
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea has a molecular weight of 254.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea is sourced from PubChem (CID 91661845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).