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

C19H36N6O — CID 111937281

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)no1)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C19H36N6O/c1-15(2)17(25-12-7-5-6-8-13-25)14-22-19(20-4)21-11-9-10-18-23-16(3)24-26-18/h15,17H,5-14H2,1-4H3,(H2,20,21,22)
InChIKeyIOGJQUVGWQKZBC-UHFFFAOYSA-N
MW364.54 g/mol
LogP2.38
Rot. Bonds8

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

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111937281) has the molecular formula C19H36N6O and a molecular weight of 364.54 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111937281
Molecular FormulaC19H36N6O
Molecular Weight364.54 g/mol
Exact Mass364.30
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)no1)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C19H36N6O/c1-15(2)17(25-12-7-5-6-8-13-25)14-22-19(20-4)21-11-9-10-18-23-16(3)24-26-18/h15,17H,5-14H2,1-4H3,(H2,20,21,22)
InChIKeyIOGJQUVGWQKZBC-UHFFFAOYSA-N
XLogP2.38
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 52.38
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-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111324853
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-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111579813
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111304358
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111304359
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943506
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393894
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 75533491
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111943507
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677465
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111608499

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111937281) is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C/N=C(\NCCCc1nc(C)no1)NCC(C(C)C)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is IOGJQUVGWQKZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O/c1-15(2)17(25-12-7-5-6-8-13-25)14-22-19(20-4)21-11-9-10-18-23-16(3)24-26-18/h15,17H,5-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 364.54 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111937281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).