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

C15H22IN5O — CID 111091225

IUPAC2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCc1noc(CC/N=C(\N)Nc2cccc(C(C)C)c2)n1.I
InChIInChI=1S/C15H21N5O.HI/c1-10(2)12-5-4-6-13(9-12)19-15(16)17-8-7-14-18-11(3)20-21-14;/h4-6,9-10H,7-8H2,1-3H3,(H3,16,17,19);1H
InChIKeyZOBCXZCGCDDTFY-UHFFFAOYSA-N
MW415.28 g/mol
LogP3.09
Rot. Bonds5

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

2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111091225) has the molecular formula C15H22IN5O and a molecular weight of 415.28 g/mol. Its IUPAC name is 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111091225
Molecular FormulaC15H22IN5O
Molecular Weight415.28 g/mol
Exact Mass415.09
IUPAC Name2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCc1noc(CC/N=C(\N)Nc2cccc(C(C)C)c2)n1.I
InChIInChI=1S/C15H21N5O.HI/c1-10(2)12-5-4-6-13(9-12)19-15(16)17-8-7-14-18-11(3)20-21-14;/h4-6,9-10H,7-8H2,1-3H3,(H3,16,17,19);1H
InChIKeyZOBCXZCGCDDTFY-UHFFFAOYSA-N
XLogP3.09
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.09
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-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenylguanidine
CID 103643251
1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111091178
1-(4-ethylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111091208
2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111095193
2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111090512
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
2-[3-(4-hydroxyphenyl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111816054
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111089161
1-[3-(1-hydroxyethyl)phenyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 106422671
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111813747
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 110033056
1-tert-butyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 103646420

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111091225) is 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is Cc1noc(CC/N=C(\N)Nc2cccc(C(C)C)c2)n1.I.
What is the InChIKey of 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is ZOBCXZCGCDDTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.HI/c1-10(2)12-5-4-6-13(9-12)19-15(16)17-8-7-14-18-11(3)20-21-14;/h4-6,9-10H,7-8H2,1-3H3,(H3,16,17,19);1H.
What are the key properties of 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 415.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111091225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).