1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

C16H24IN5O — CID 111091178

IUPAC1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCc2nc(C)no2)cc1.I
InChIInChI=1S/C16H23N5O.HI/c1-4-11(2)13-5-7-14(8-6-13)20-16(17)18-10-9-15-19-12(3)21-22-15;/h5-8,11H,4,9-10H2,1-3H3,(H3,17,18,20);1H
InChIKeyUYZMMJGSNWTAKE-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.48
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111091178) has the molecular formula C16H24IN5O and a molecular weight of 429.31 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111091178
Molecular FormulaC16H24IN5O
Molecular Weight429.31 g/mol
Exact Mass429.10
IUPAC Name1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCc2nc(C)no2)cc1.I
InChIInChI=1S/C16H23N5O.HI/c1-4-11(2)13-5-7-14(8-6-13)20-16(17)18-10-9-15-19-12(3)21-22-15;/h5-8,11H,4,9-10H2,1-3H3,(H3,17,18,20);1H
InChIKeyUYZMMJGSNWTAKE-UHFFFAOYSA-N
XLogP3.48
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.48
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 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;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

1-(4-ethylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111091208
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenylguanidine
CID 103643251
1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080237
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111091225
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine
CID 111076145
1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913691
1-tert-butyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 103646420
1-(4-butan-2-ylphenyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111039120
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111091178) is 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CCc2nc(C)no2)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UYZMMJGSNWTAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.HI/c1-4-11(2)13-5-7-14(8-6-13)20-16(17)18-10-9-15-19-12(3)21-22-15;/h5-8,11H,4,9-10H2,1-3H3,(H3,17,18,20);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 429.31 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111091178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).