1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea

C9H16N4O2 — CID 103743948

IUPAC1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea
SMILESCCCCNC(=O)NCCc1ncno1
InChIInChI=1S/C9H16N4O2/c1-2-3-5-10-9(14)11-6-4-8-12-7-13-15-8/h7H,2-6H2,1H3,(H2,10,11,14)
InChIKeyNBWIYEOMNHVMMJ-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.71
Rot. Bonds6

About 1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea

1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea (PubChem CID 103743948) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea
PubChem CID103743948
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea
SMILESCCCCNC(=O)NCCc1ncno1
InChIInChI=1S/C9H16N4O2/c1-2-3-5-10-9(14)11-6-4-8-12-7-13-15-8/h7H,2-6H2,1H3,(H2,10,11,14)
InChIKeyNBWIYEOMNHVMMJ-UHFFFAOYSA-N
XLogP0.71
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,4-Oxadiazol-5-yl)ethan-1-amine hydrochloride
CID 71755598
2-(1,2,4-Oxadiazol-5-yl)ethan-1-amine
CID 28924762
2,2,2-trifluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 103744050
1-[2-(1,2,4-Oxadiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 103744177
N-(2-fluoroethyl)-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399628
3-fluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]propan-1-amine
CID 106399666
4,4,4-trifluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]butan-1-amine
CID 106399868
2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 106400151
2,2-difluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 107168098
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 113253177
tert-butyl N-[2-(1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 54593050
1-Methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 57636977

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea?
The IUPAC name of 1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea (CID 103743948) is 1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea?
The canonical SMILES for 1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea is CCCCNC(=O)NCCc1ncno1.
What is the InChIKey of 1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea?
The InChIKey is NBWIYEOMNHVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-2-3-5-10-9(14)11-6-4-8-12-7-13-15-8/h7H,2-6H2,1H3,(H2,10,11,14).
What are the key properties of 1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea?
1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea has a molecular weight of 212.25 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea is sourced from PubChem (CID 103743948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).