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

C12H27N3O — CID 111161505

IUPAC1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
SMILESCCCCCCN/C(=N/C)NCCOCC
InChIInChI=1S/C12H27N3O/c1-4-6-7-8-9-14-12(13-3)15-10-11-16-5-2/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyMTYRIFSKCMPPCN-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.77
Rot. Bonds9

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

1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine (PubChem CID 111161505) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
PubChem CID111161505
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
SMILESCCCCCCN/C(=N/C)NCCOCC
InChIInChI=1S/C12H27N3O/c1-4-6-7-8-9-14-12(13-3)15-10-11-16-5-2/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyMTYRIFSKCMPPCN-UHFFFAOYSA-N
XLogP1.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.77
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'}

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Related Compounds

1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(2-ethoxyethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212471
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111161626
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
CID 111510456
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-(2-ethoxyethyl)-2-methyl-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111895474
1-(2-ethoxyethyl)-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111894597

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine?
The IUPAC name of 1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine (CID 111161505) is 1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine is CCCCCCN/C(=N/C)NCCOCC.
What is the InChIKey of 1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine?
The InChIKey is MTYRIFSKCMPPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-4-6-7-8-9-14-12(13-3)15-10-11-16-5-2/h4-11H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine?
1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine has a molecular weight of 229.37 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine is sourced from PubChem (CID 111161505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).