2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide

C18H32IN3O — CID 111128572

IUPAC2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCCCOCCc1ccccc1.I
InChIInChI=1S/C18H31N3O.HI/c1-3-4-8-13-20-18(19-2)21-14-9-15-22-16-12-17-10-6-5-7-11-17;/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyLZSYNXQLTJVVJK-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.61
Rot. Bonds11

About 2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide

2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111128572) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111128572
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCCCOCCc1ccccc1.I
InChIInChI=1S/C18H31N3O.HI/c1-3-4-8-13-20-18(19-2)21-14-9-15-22-16-12-17-10-6-5-7-11-17;/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyLZSYNXQLTJVVJK-UHFFFAOYSA-N
XLogP3.61
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.61
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

1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111499345
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471348
2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111245510
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
1-(2-ethoxyethyl)-2-methyl-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111895474
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111899284
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111250832
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111223424
2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111901243

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide (CID 111128572) is 2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide is CCCCCN/C(=N\C)NCCCOCCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is LZSYNXQLTJVVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-3-4-8-13-20-18(19-2)21-14-9-15-22-16-12-17-10-6-5-7-11-17;/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111128572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).