2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide

C15H21ClIN5O — CID 111791942

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)NC(C)C.I
InChIInChI=1S/C15H20ClN5O.HI/c1-4-17-15(19-10(2)3)18-9-13-20-14(21-22-13)11-5-7-12(16)8-6-11;/h5-8,10H,4,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyHJZNDZSNIYPRNV-UHFFFAOYSA-N
MW449.72 g/mol
LogP3.47
Rot. Bonds5

About 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111791942) has the molecular formula C15H21ClIN5O and a molecular weight of 449.72 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111791942
Molecular FormulaC15H21ClIN5O
Molecular Weight449.72 g/mol
Exact Mass449.05
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)NC(C)C.I
InChIInChI=1S/C15H20ClN5O.HI/c1-4-17-15(19-10(2)3)18-9-13-20-14(21-22-13)11-5-7-12(16)8-6-11;/h5-8,10H,4,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyHJZNDZSNIYPRNV-UHFFFAOYSA-N
XLogP3.47
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.72
LogP ≤ 53.47
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'}

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111612328
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111612120
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111612213
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612296
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111612313
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111612105
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111554982
2-benzyl-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111554815
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111612150
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111612145
(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
CID 9470716
4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111612185

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide (CID 111791942) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)NC(C)C.I.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is HJZNDZSNIYPRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O.HI/c1-4-17-15(19-10(2)3)18-9-13-20-14(21-22-13)11-5-7-12(16)8-6-11;/h5-8,10H,4,9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 449.72 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111791942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).