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

C17H33IN6O — CID 111324853

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCCCN1CCCCCC1.I
InChIInChI=1S/C17H32N6O.HI/c1-15-21-16(24-22-15)9-7-10-19-17(18-2)20-11-8-14-23-12-5-3-4-6-13-23;/h3-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyDIYRDRCNRJLKMY-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.36
Rot. Bonds8

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

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111324853) has the molecular formula C17H33IN6O and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111324853
Molecular FormulaC17H33IN6O
Molecular Weight464.40 g/mol
Exact Mass464.18
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCCCN1CCCCCC1.I
InChIInChI=1S/C17H32N6O.HI/c1-15-21-16(24-22-15)9-7-10-19-17(18-2)20-11-8-14-23-12-5-3-4-6-13-23;/h3-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyDIYRDRCNRJLKMY-UHFFFAOYSA-N
XLogP2.36
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.36
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 75533491
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415810
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393894
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111937281
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111608499
1-[3-(azepan-1-yl)propyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111765785
2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111579813
1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 110976051
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
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111324853) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)no1)NCCCN1CCCCCC1.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is DIYRDRCNRJLKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O.HI/c1-15-21-16(24-22-15)9-7-10-19-17(18-2)20-11-8-14-23-12-5-3-4-6-13-23;/h3-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 464.40 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111324853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).