2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C13H23N5O2 — CID 111111936

IUPAC2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCC(C)c1noc(CCN/C(N)=N/CC2CCCO2)n1
InChIInChI=1S/C13H23N5O2/c1-9(2)12-17-11(20-18-12)5-6-15-13(14)16-8-10-4-3-7-19-10/h9-10H,3-8H2,1-2H3,(H3,14,15,16)
InChIKeyYPSJQFXTVNIHOC-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.82
Rot. Bonds6

About 2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111111936) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111111936
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCC(C)c1noc(CCN/C(N)=N/CC2CCCO2)n1
InChIInChI=1S/C13H23N5O2/c1-9(2)12-17-11(20-18-12)5-6-15-13(14)16-8-10-4-3-7-19-10/h9-10H,3-8H2,1-2H3,(H3,14,15,16)
InChIKeyYPSJQFXTVNIHOC-UHFFFAOYSA-N
XLogP0.82
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809441
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554199
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080311
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 95260702
1-[1-(oxolan-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 56785680
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109449202
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111623674
1-propan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809405
1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080276
1-cyclopentyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
CID 72879168
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111555018
1-[3-(4-methoxyphenoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 75419011

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111111936) is 2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CC(C)c1noc(CCN/C(N)=N/CC2CCCO2)n1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is YPSJQFXTVNIHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(2)12-17-11(20-18-12)5-6-15-13(14)16-8-10-4-3-7-19-10/h9-10H,3-8H2,1-2H3,(H3,14,15,16).
What are the key properties of 2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 281.36 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111111936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).