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

C21H38IN3O3 — CID 111692935

IUPAC1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCCCCOc1ccc(C)cc1.I
InChIInChI=1S/C21H37N3O3.HI/c1-4-5-14-25-17-18-26-16-13-24-21(22-3)23-12-6-7-15-27-20-10-8-19(2)9-11-20;/h8-11H,4-7,12-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyYVGLVNJPHXMFPI-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.77
Rot. Bonds15

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

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide (PubChem CID 111692935) has the molecular formula C21H38IN3O3 and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
PubChem CID111692935
Molecular FormulaC21H38IN3O3
Molecular Weight507.46 g/mol
Exact Mass507.20
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCCCCOc1ccc(C)cc1.I
InChIInChI=1S/C21H37N3O3.HI/c1-4-5-14-25-17-18-26-16-13-24-21(22-3)23-12-6-7-15-27-20-10-8-19(2)9-11-20;/h8-11H,4-7,12-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyYVGLVNJPHXMFPI-UHFFFAOYSA-N
XLogP3.77
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.77
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

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111499816
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277836
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125417
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide (CID 111692935) is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide is CCCCOCCOCCN/C(=N\C)NCCCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide?
The InChIKey is YVGLVNJPHXMFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3.HI/c1-4-5-14-25-17-18-26-16-13-24-21(22-3)23-12-6-7-15-27-20-10-8-19(2)9-11-20;/h8-11H,4-7,12-18H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide?
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 3.77, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111692935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).