1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide

C16H28IN3O — CID 111787982

IUPAC1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC(C)Oc1ccc(C)cc1.I
InChIInChI=1S/C16H27N3O.HI/c1-5-6-11-18-16(17-4)19-12-14(3)20-15-9-7-13(2)8-10-15;/h7-10,14H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyJOAUWSVIGPODLL-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.35
Rot. Bonds7

About 1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide

1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111787982) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111787982
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC(C)Oc1ccc(C)cc1.I
InChIInChI=1S/C16H27N3O.HI/c1-5-6-11-18-16(17-4)19-12-14(3)20-15-9-7-13(2)8-10-15;/h7-10,14H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyJOAUWSVIGPODLL-UHFFFAOYSA-N
XLogP3.35
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.35
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-pentyl-3-(2-phenoxypropyl)guanidine
CID 111787907
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788834
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111988988
1-butyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502959
1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678445
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680497
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111502752
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111692935

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide (CID 111787982) is 1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCC(C)Oc1ccc(C)cc1.I.
What is the InChIKey of 1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is JOAUWSVIGPODLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-5-6-11-18-16(17-4)19-12-14(3)20-15-9-7-13(2)8-10-15;/h7-10,14H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111787982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).