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

C15H29N5O — CID 111579813

IUPAC2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCCC(C)C)NCCCc1nc(C)no1
InChIInChI=1S/C15H29N5O/c1-12(2)8-5-6-10-17-15(16-4)18-11-7-9-14-19-13(3)20-21-14/h12H,5-11H2,1-4H3,(H2,16,17,18)
InChIKeyLMAKHZDBFMBCRL-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.30
Rot. Bonds9

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

2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111579813) has the molecular formula C15H29N5O and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111579813
Molecular FormulaC15H29N5O
Molecular Weight295.43 g/mol
Exact Mass295.24
IUPAC Name2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCCC(C)C)NCCCc1nc(C)no1
InChIInChI=1S/C15H29N5O/c1-12(2)8-5-6-10-17-15(16-4)18-11-7-9-14-19-13(3)20-21-14/h12H,5-11H2,1-4H3,(H2,16,17,18)
InChIKeyLMAKHZDBFMBCRL-UHFFFAOYSA-N
XLogP2.30
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111943507
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943506
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-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942914
1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 110976051
2-methyl-1-(7-methyloctyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554473
1-(2-ethylbutyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111891780
1-(3,3-diphenylpropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111233701
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
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-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704707

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111579813) is 2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C/N=C(\NCCCCC(C)C)NCCCc1nc(C)no1.
What is the InChIKey of 2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is LMAKHZDBFMBCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O/c1-12(2)8-5-6-10-17-15(16-4)18-11-7-9-14-19-13(3)20-21-14/h12H,5-11H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 295.43 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111579813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).