2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide

C18H37IN6O — CID 111621163

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H36N6O.HI/c1-9-19-17(20-10-11-24(13(2)3)14(4)5)21-12-15-22-16(25-23-15)18(6,7)8;/h13-14H,9-12H2,1-8H3,(H2,19,20,21);1H
InChIKeyCYVCVRRERNZIFH-UHFFFAOYSA-N
MW480.44 g/mol
LogP3.16
Rot. Bonds8

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111621163) has the molecular formula C18H37IN6O and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111621163
Molecular FormulaC18H37IN6O
Molecular Weight480.44 g/mol
Exact Mass480.21
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H36N6O.HI/c1-9-19-17(20-10-11-24(13(2)3)14(4)5)21-12-15-22-16(25-23-15)18(6,7)8;/h13-14H,9-12H2,1-8H3,(H2,19,20,21);1H
InChIKeyCYVCVRRERNZIFH-UHFFFAOYSA-N
XLogP3.16
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111621395
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111621385
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986870
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111621378
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111621170
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111621142
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111621047
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111621255
1-ethyl-3-(3-methylbutyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602340
1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111225396
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180508

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide (CID 111621163) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is CYVCVRRERNZIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O.HI/c1-9-19-17(20-10-11-24(13(2)3)14(4)5)21-12-15-22-16(25-23-15)18(6,7)8;/h13-14H,9-12H2,1-8H3,(H2,19,20,21);1H.
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111621163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).