2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C15H28IN5O3 — CID 111407536

IUPAC2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCCc1nc(C)no1.I
InChIInChI=1S/C15H27N5O3.HI/c1-12-19-14(23-20-12)6-8-18-15(16-2)17-7-4-9-21-11-13-5-3-10-22-13;/h13H,3-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyAFRFXNDGINNBQK-UHFFFAOYSA-N
MW453.33 g/mol
LogP1.29
Rot. Bonds9

About 2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407536) has the molecular formula C15H28IN5O3 and a molecular weight of 453.33 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111407536
Molecular FormulaC15H28IN5O3
Molecular Weight453.33 g/mol
Exact Mass453.12
IUPAC Name2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCCc1nc(C)no1.I
InChIInChI=1S/C15H27N5O3.HI/c1-12-19-14(23-20-12)6-8-18-15(16-2)17-7-4-9-21-11-13-5-3-10-22-13;/h13H,3-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyAFRFXNDGINNBQK-UHFFFAOYSA-N
XLogP1.29
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 119151403
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408260
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408984
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407572
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111588432

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407536) is 2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCCc1nc(C)no1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is AFRFXNDGINNBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O3.HI/c1-12-19-14(23-20-12)6-8-18-15(16-2)17-7-4-9-21-11-13-5-3-10-22-13;/h13H,3-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 453.33 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).