1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide

C20H34IN3O2 — CID 111776637

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NC1CC1c1ccc(C(C)C)cc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-15(2)16-6-8-17(9-7-16)18-14-19(18)23-20(21-3)22-10-5-11-25-13-12-24-4;/h6-9,15,18-19H,5,10-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyOSPIUTNGOCLJMF-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.50
Rot. Bonds10

About 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 111776637) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID111776637
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NC1CC1c1ccc(C(C)C)cc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-15(2)16-6-8-17(9-7-16)18-14-19(18)23-20(21-3)22-10-5-11-25-13-12-24-4;/h6-9,15,18-19H,5,10-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyOSPIUTNGOCLJMF-UHFFFAOYSA-N
XLogP3.50
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(2-fluorophenyl)cyclopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405267
1,2-dimethyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine
CID 111456401
1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111790435
1-[2-(3-chlorophenyl)cyclopropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770510
1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111238889
2-(3-ethoxypropyl)-1-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111818787
1-[2-(2-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942222
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111776695

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide (CID 111776637) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide is C/N=C(\NCCCOCCOC)NC1CC1c1ccc(C(C)C)cc1.I.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is OSPIUTNGOCLJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-15(2)16-6-8-17(9-7-16)18-14-19(18)23-20(21-3)22-10-5-11-25-13-12-24-4;/h6-9,15,18-19H,5,10-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111776637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).