1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine

C14H31N3O2 — CID 110976669

IUPAC1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCOC)NCCOCCC(C)C
InChIInChI=1S/C14H31N3O2/c1-5-15-14(16-8-6-10-18-4)17-9-12-19-11-7-13(2)3/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyNNXAADRTSHSIMU-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.64
Rot. Bonds11

About 1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine

1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 110976669) has the molecular formula C14H31N3O2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID110976669
Molecular FormulaC14H31N3O2
Molecular Weight273.42 g/mol
Exact Mass273.24
IUPAC Name1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCOC)NCCOCCC(C)C
InChIInChI=1S/C14H31N3O2/c1-5-15-14(16-8-6-10-18-4)17-9-12-19-11-7-13(2)3/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyNNXAADRTSHSIMU-UHFFFAOYSA-N
XLogP1.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.64
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-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970954
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971717
1-(2-ethoxyethyl)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
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
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 110976669) is 1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine is CCN/C(=N\CCCOC)NCCOCCC(C)C.
What is the InChIKey of 1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is NNXAADRTSHSIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2/c1-5-15-14(16-8-6-10-18-4)17-9-12-19-11-7-13(2)3/h13H,5-12H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine?
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 273.42 g/mol, XLogP of 1.64, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 110976669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).