1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C12H23N5O2 — CID 110976051

IUPAC1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCOC)NCCCc1nc(C)no1
InChIInChI=1S/C12H23N5O2/c1-10-16-11(19-17-10)6-4-7-14-12(13-2)15-8-5-9-18-3/h4-9H2,1-3H3,(H2,13,14,15)
InChIKeyCHCJJVHRBUHYHB-UHFFFAOYSA-N
MW269.35 g/mol
LogP0.51
Rot. Bonds8

About 1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 110976051) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID110976051
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCOC)NCCCc1nc(C)no1
InChIInChI=1S/C12H23N5O2/c1-10-16-11(19-17-10)6-4-7-14-12(13-2)15-8-5-9-18-3/h4-9H2,1-3H3,(H2,13,14,15)
InChIKeyCHCJJVHRBUHYHB-UHFFFAOYSA-N
XLogP0.51
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111653423
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111410310
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006261
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111608499
2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111579813
1-ethyl-3-(3-methoxypropyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 110976052
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111002396
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403185
1-(2-ethylbutyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111891780
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111943507

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 110976051) is 1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C/N=C(\NCCCOC)NCCCc1nc(C)no1.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is CHCJJVHRBUHYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-10-16-11(19-17-10)6-4-7-14-12(13-2)15-8-5-9-18-3/h4-9H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 269.35 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 110976051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).