1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C12H28IN3O2 — CID 111150615

IUPAC1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCCOCCOC.I
InChIInChI=1S/C12H27N3O2.HI/c1-4-5-7-14-12(13-2)15-8-6-9-17-11-10-16-3;/h4-11H2,1-3H3,(H2,13,14,15);1H
InChIKeyXMTOLNSFAJCUOP-UHFFFAOYSA-N
MW373.28 g/mol
LogP1.62
Rot. Bonds10

About 1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111150615) has the molecular formula C12H28IN3O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is 1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111150615
Molecular FormulaC12H28IN3O2
Molecular Weight373.28 g/mol
Exact Mass373.12
IUPAC Name1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCCOCCOC.I
InChIInChI=1S/C12H27N3O2.HI/c1-4-5-7-14-12(13-2)15-8-6-9-17-11-10-16-3;/h4-11H2,1-3H3,(H2,13,14,15);1H
InChIKeyXMTOLNSFAJCUOP-UHFFFAOYSA-N
XLogP1.62
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-[2-(2-butoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491655
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-[2-(diethylamino)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406484
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111787228
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111404250
1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111161626

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111150615) is 1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCCCOCCOC.I.
What is the InChIKey of 1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is XMTOLNSFAJCUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2.HI/c1-4-5-7-14-12(13-2)15-8-6-9-17-11-10-16-3;/h4-11H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 373.28 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111150615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).