1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine

C13H29N3O2 — CID 111239303

IUPAC1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCCCOCCCN/C(=N/C)NCCOCC
InChIInChI=1S/C13H29N3O2/c1-4-6-10-18-11-7-8-15-13(14-3)16-9-12-17-5-2/h4-12H2,1-3H3,(H2,14,15,16)
InChIKeyILQNWINKHKXVJL-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.39
Rot. Bonds11

About 1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine

1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 111239303) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID111239303
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCCCOCCCN/C(=N/C)NCCOCC
InChIInChI=1S/C13H29N3O2/c1-4-6-10-18-11-7-8-15-13(14-3)16-9-12-17-5-2/h4-12H2,1-3H3,(H2,14,15,16)
InChIKeyILQNWINKHKXVJL-UHFFFAOYSA-N
XLogP1.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.39
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'}

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Related Compounds

1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
CID 111161505
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
1-[2-(2-butoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491655
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine (CID 111239303) is 1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine is CCCCOCCCN/C(=N/C)NCCOCC.
What is the InChIKey of 1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is ILQNWINKHKXVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-4-6-10-18-11-7-8-15-13(14-3)16-9-12-17-5-2/h4-12H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine?
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 259.39 g/mol, XLogP of 1.39, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111239303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).