2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide

C22H32IN3O — CID 111199539

IUPAC2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)NCCCc1ccccc1.I
InChIInChI=1S/C22H31N3O.HI/c1-23-22(25-17-10-15-20-11-4-2-5-12-20)24-16-8-9-18-26-19-21-13-6-3-7-14-21;/h2-7,11-14H,8-10,15-19H2,1H3,(H2,23,24,25);1H
InChIKeyWXVWFXUTWPQTHJ-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.40
Rot. Bonds11

About 2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide

2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111199539) has the molecular formula C22H32IN3O and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111199539
Molecular FormulaC22H32IN3O
Molecular Weight481.42 g/mol
Exact Mass481.16
IUPAC Name2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)NCCCc1ccccc1.I
InChIInChI=1S/C22H31N3O.HI/c1-23-22(25-17-10-15-20-11-4-2-5-12-20)24-16-8-9-18-26-19-21-13-6-3-7-14-21;/h2-7,11-14H,8-10,15-19H2,1H3,(H2,23,24,25);1H
InChIKeyWXVWFXUTWPQTHJ-UHFFFAOYSA-N
XLogP4.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746
1-(2-methoxyethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 75532528
2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111178713
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111404807
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136419
2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine
CID 111342493
2-methyl-1-(2-methylcyclopropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111963724
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198733
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
1-(2-ethoxyethyl)-2-methyl-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111895474

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111199539) is 2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCCOCc1ccccc1)NCCCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is WXVWFXUTWPQTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O.HI/c1-23-22(25-17-10-15-20-11-4-2-5-12-20)24-16-8-9-18-26-19-21-13-6-3-7-14-21;/h2-7,11-14H,8-10,15-19H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide?
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111199539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).