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

C18H27ClIN5O — CID 111621385

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C18H26ClN5O.HI/c1-5-20-17(21-10-9-13-7-6-8-14(19)11-13)22-12-15-23-16(25-24-15)18(2,3)4;/h6-8,11H,5,9-10,12H2,1-4H3,(H2,20,21,22);1H
InChIKeyISZLENQPDBJQFD-UHFFFAOYSA-N
MW491.81 g/mol
LogP3.94
Rot. Bonds6

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

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111621385) has the molecular formula C18H27ClIN5O and a molecular weight of 491.81 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111621385
Molecular FormulaC18H27ClIN5O
Molecular Weight491.81 g/mol
Exact Mass491.09
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C18H26ClN5O.HI/c1-5-20-17(21-10-9-13-7-6-8-14(19)11-13)22-12-15-23-16(25-24-15)18(2,3)4;/h6-8,11H,5,9-10,12H2,1-4H3,(H2,20,21,22);1H
InChIKeyISZLENQPDBJQFD-UHFFFAOYSA-N
XLogP3.94
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.81
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111815853
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 109463404
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111621163
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111612831
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986870
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111832901
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111621170
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111621395
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516956
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111621135

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111621385) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ISZLENQPDBJQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O.HI/c1-5-20-17(21-10-9-13-7-6-8-14(19)11-13)22-12-15-23-16(25-24-15)18(2,3)4;/h6-8,11H,5,9-10,12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 491.81 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111621385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).