2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C19H37IN6O — CID 111621255

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCCN1CCCCC1C.I
InChIInChI=1S/C19H36N6O.HI/c1-6-20-18(21-11-9-13-25-12-8-7-10-15(25)2)22-14-16-23-17(26-24-16)19(3,4)5;/h15H,6-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyUADBCJXZGCGCEZ-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.30
Rot. Bonds7

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111621255) has the molecular formula C19H37IN6O and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111621255
Molecular FormulaC19H37IN6O
Molecular Weight492.45 g/mol
Exact Mass492.21
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCCN1CCCCC1C.I
InChIInChI=1S/C19H36N6O.HI/c1-6-20-18(21-11-9-13-25-12-8-7-10-15(25)2)22-14-16-23-17(26-24-16)19(3,4)5;/h15H,6-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyUADBCJXZGCGCEZ-UHFFFAOYSA-N
XLogP3.30
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.30
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-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111621395
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111518023
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111839222
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707982
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111621142
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111370170
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111602292
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111573643
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778815
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111657779
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111370871

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111621255) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCCN1CCCCC1C.I.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is UADBCJXZGCGCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O.HI/c1-6-20-18(21-11-9-13-25-12-8-7-10-15(25)2)22-14-16-23-17(26-24-16)19(3,4)5;/h15H,6-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 3.30, 7 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-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111621255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).