1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C16H24IN5O2 — CID 111080230

IUPAC1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCCc1nc(C(C)C)no1.I
InChIInChI=1S/C16H23N5O2.HI/c1-11(2)15-20-14(23-21-15)9-6-10-18-16(17)19-12-7-4-5-8-13(12)22-3;/h4-5,7-8,11H,6,9-10H2,1-3H3,(H3,17,18,19);1H
InChIKeyWDGQICKJCHPDET-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.18
Rot. Bonds7

About 1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111080230) has the molecular formula C16H24IN5O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111080230
Molecular FormulaC16H24IN5O2
Molecular Weight445.31 g/mol
Exact Mass445.10
IUPAC Name1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCCc1nc(C(C)C)no1.I
InChIInChI=1S/C16H23N5O2.HI/c1-11(2)15-20-14(23-21-15)9-6-10-18-16(17)19-12-7-4-5-8-13(12)22-3;/h4-5,7-8,11H,6,9-10H2,1-3H3,(H3,17,18,19);1H
InChIKeyWDGQICKJCHPDET-UHFFFAOYSA-N
XLogP3.18
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.18
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

1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080317
2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721421
1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080237
2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816087
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821758
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111809422
1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080266
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
CID 111132687
1-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818407

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111080230) is 1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCCc1nc(C(C)C)no1.I.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is WDGQICKJCHPDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.HI/c1-11(2)15-20-14(23-21-15)9-6-10-18-16(17)19-12-7-4-5-8-13(12)22-3;/h4-5,7-8,11H,6,9-10H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 445.31 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111080230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).