2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C17H27IN4O2 — CID 111406590

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCCOCCOC.I
InChIInChI=1S/C17H26N4O2.HI/c1-3-19-17(20-8-5-9-23-11-10-22-2)21-14-16-7-4-6-15(12-16)13-18;/h4,6-7,12H,3,5,8-11,14H2,1-2H3,(H2,19,20,21);1H
InChIKeySXPUBALWKADYJP-UHFFFAOYSA-N
MW446.33 g/mol
LogP2.28
Rot. Bonds10

About 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111406590) has the molecular formula C17H27IN4O2 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111406590
Molecular FormulaC17H27IN4O2
Molecular Weight446.33 g/mol
Exact Mass446.12
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCCOCCOC.I
InChIInChI=1S/C17H26N4O2.HI/c1-3-19-17(20-8-5-9-23-11-10-22-2)21-14-16-7-4-6-15(12-16)13-18;/h4,6-7,12H,3,5,8-11,14H2,1-2H3,(H2,19,20,21);1H
InChIKeySXPUBALWKADYJP-UHFFFAOYSA-N
XLogP2.28
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406976
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239680
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406834
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899698
2-[(3-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111575690
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111176690
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797905

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111406590) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C#N)c1)NCCCOCCOC.I.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is SXPUBALWKADYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.HI/c1-3-19-17(20-8-5-9-23-11-10-22-2)21-14-16-7-4-6-15(12-16)13-18;/h4,6-7,12H,3,5,8-11,14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 446.33 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111406590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).