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

C15H31IN6O2 — CID 111653423

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc(C)no1)NCCN(C)CCCOC.I
InChIInChI=1S/C15H30N6O2.HI/c1-13-19-14(23-20-13)7-5-8-17-15(16-2)18-9-11-21(3)10-6-12-22-4;/h5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyRBPCWRGUYDUXGF-UHFFFAOYSA-N
MW454.36 g/mol
LogP1.06
Rot. Bonds11

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

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111653423) has the molecular formula C15H31IN6O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111653423
Molecular FormulaC15H31IN6O2
Molecular Weight454.36 g/mol
Exact Mass454.16
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc(C)no1)NCCN(C)CCCOC.I
InChIInChI=1S/C15H30N6O2.HI/c1-13-19-14(23-20-13)7-5-8-17-15(16-2)18-9-11-21(3)10-6-12-22-4;/h5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyRBPCWRGUYDUXGF-UHFFFAOYSA-N
XLogP1.06
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 51.06
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

1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 110976051
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111652385
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111651473
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111410310
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111608499
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652347
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974894
2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111579813
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111002396
1-(2-ethylbutyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111891780
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111651301

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111653423) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nc(C)no1)NCCN(C)CCCOC.I.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is RBPCWRGUYDUXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6O2.HI/c1-13-19-14(23-20-13)7-5-8-17-15(16-2)18-9-11-21(3)10-6-12-22-4;/h5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 1.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111653423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).