1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide

C18H32IN3O3 — CID 109410122

IUPAC1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCOC)NCC(CO)c1ccccc1.I
InChIInChI=1S/C18H31N3O3.HI/c1-19-18(20-10-6-7-11-24-13-12-23-2)21-14-17(15-22)16-8-4-3-5-9-16;/h3-5,8-9,17,22H,6-7,10-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyGKQXENGGURWFAM-UHFFFAOYSA-N
MW465.38 g/mol
LogP1.99
Rot. Bonds12

About 1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide

1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide (PubChem CID 109410122) has the molecular formula C18H32IN3O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
PubChem CID109410122
Molecular FormulaC18H32IN3O3
Molecular Weight465.38 g/mol
Exact Mass465.15
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCOC)NCC(CO)c1ccccc1.I
InChIInChI=1S/C18H31N3O3.HI/c1-19-18(20-10-6-7-11-24-13-12-23-2)21-14-17(15-22)16-8-4-3-5-9-16;/h3-5,8-9,17,22H,6-7,10-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyGKQXENGGURWFAM-UHFFFAOYSA-N
XLogP1.99
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 51.99
H-Bond Donors ≤ 53
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

1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 109410123
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109411057
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109410841
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 109408697
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111404807
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109410461
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326920

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide (CID 109410122) is 1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCCOCCOC)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is GKQXENGGURWFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3.HI/c1-19-18(20-10-6-7-11-24-13-12-23-2)21-14-17(15-22)16-8-4-3-5-9-16;/h3-5,8-9,17,22H,6-7,10-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109410122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).