1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide

C18H37IN6O2 — CID 111509836

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(C)c1noc(CN/C(=N/C)NC(C)CCCN(CC)CC)n1.I
InChIInChI=1S/C18H36N6O2.HI/c1-7-24(8-2)12-10-11-14(4)21-18(19-6)20-13-16-22-17(23-26-16)15(5)25-9-3;/h14-15H,7-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyOYIYZAKQPPURLW-UHFFFAOYSA-N
MW496.44 g/mol
LogP2.96
Rot. Bonds12

About 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111509836) has the molecular formula C18H37IN6O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111509836
Molecular FormulaC18H37IN6O2
Molecular Weight496.44 g/mol
Exact Mass496.20
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(C)c1noc(CN/C(=N/C)NC(C)CCCN(CC)CC)n1.I
InChIInChI=1S/C18H36N6O2.HI/c1-7-24(8-2)12-10-11-14(4)21-18(19-6)20-13-16-22-17(23-26-16)15(5)25-9-3;/h14-15H,7-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyOYIYZAKQPPURLW-UHFFFAOYSA-N
XLogP2.96
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111492117
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511704
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 110998760
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111791195
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111513626
1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
CID 111515943
1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110998670
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 111518212
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109465015
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 110999861
2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111173481
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide (CID 111509836) is 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide is CCOC(C)c1noc(CN/C(=N/C)NC(C)CCCN(CC)CC)n1.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OYIYZAKQPPURLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O2.HI/c1-7-24(8-2)12-10-11-14(4)21-18(19-6)20-13-16-22-17(23-26-16)15(5)25-9-3;/h14-15H,7-13H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 2.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111509836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).