1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

C12H28IN3O2 — CID 111895134

IUPAC1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N/C)NCCOCC.I
InChIInChI=1S/C12H27N3O2.HI/c1-4-16-10-7-6-8-14-12(13-3)15-9-11-17-5-2;/h4-11H2,1-3H3,(H2,13,14,15);1H
InChIKeyRUOWHBGFMMCZPP-UHFFFAOYSA-N
MW373.28 g/mol
LogP1.62
Rot. Bonds10

About 1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111895134) has the molecular formula C12H28IN3O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111895134
Molecular FormulaC12H28IN3O2
Molecular Weight373.28 g/mol
Exact Mass373.12
IUPAC Name1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N/C)NCCOCC.I
InChIInChI=1S/C12H27N3O2.HI/c1-4-16-10-7-6-8-14-12(13-3)15-9-11-17-5-2;/h4-11H2,1-3H3,(H2,13,14,15);1H
InChIKeyRUOWHBGFMMCZPP-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-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
CID 111161505
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945512
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945232
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(2-ethoxyethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111895092
1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111946189

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111895134) is 1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N/C)NCCOCC.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is RUOWHBGFMMCZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2.HI/c1-4-16-10-7-6-8-14-12(13-3)15-9-11-17-5-2;/h4-11H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-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-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111895134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).