1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine

C14H31N3O — CID 110977933

IUPAC1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCN/C(=N\CCC(C)C)NCCOCC(C)C
InChIInChI=1S/C14H31N3O/c1-6-15-14(16-8-7-12(2)3)17-9-10-18-11-13(4)5/h12-13H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeyHSSPSMADGDMDFM-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.26
Rot. Bonds9

About 1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine

1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine (PubChem CID 110977933) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
PubChem CID110977933
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCN/C(=N\CCC(C)C)NCCOCC(C)C
InChIInChI=1S/C14H31N3O/c1-6-15-14(16-8-7-12(2)3)17-9-10-18-11-13(4)5/h12-13H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeyHSSPSMADGDMDFM-UHFFFAOYSA-N
XLogP2.26
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.26
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-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111895626
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494991
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-(2-ethoxyethyl)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367
1-ethyl-2-(3-methylbutyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111963968
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111392977
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125004

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine (CID 110977933) is 1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine is CCN/C(=N\CCC(C)C)NCCOCC(C)C.
What is the InChIKey of 1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine?
The InChIKey is HSSPSMADGDMDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-6-15-14(16-8-7-12(2)3)17-9-10-18-11-13(4)5/h12-13H,6-11H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine?
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine has a molecular weight of 257.42 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine is sourced from PubChem (CID 110977933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).