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

C15H20N4O3 — CID 2101504

IUPAC1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
SMILESCCCCNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1
InChIInChI=1S/C15H20N4O3/c1-3-5-10-16-14(20)17-15-19-18-13(22-15)11-6-8-12(9-7-11)21-4-2/h6-9H,3-5,10H2,1-2H3,(H2,16,17,19,20)
InChIKeyLMMSPMVRGMNWNI-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.06
Rot. Bonds7

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

1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea (PubChem CID 2101504) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
PubChem CID2101504
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
SMILESCCCCNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1
InChIInChI=1S/C15H20N4O3/c1-3-5-10-16-14(20)17-15-19-18-13(22-15)11-6-8-12(9-7-11)21-4-2/h6-9H,3-5,10H2,1-2H3,(H2,16,17,19,20)
InChIKeyLMMSPMVRGMNWNI-UHFFFAOYSA-N
XLogP3.06
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea?
The IUPAC name of 1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea (CID 2101504) is 1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea?
The canonical SMILES for 1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea is CCCCNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1.
What is the InChIKey of 1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea?
The InChIKey is LMMSPMVRGMNWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-3-5-10-16-14(20)17-15-19-18-13(22-15)11-6-8-12(9-7-11)21-4-2/h6-9H,3-5,10H2,1-2H3,(H2,16,17,19,20).
What are the key properties of 1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea?
1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea has a molecular weight of 304.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]urea is sourced from PubChem (CID 2101504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).