1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine

C13H29N3O2S — CID 111345365

IUPAC1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCCOCCOC)NCCSC
InChIInChI=1S/C13H29N3O2S/c1-4-14-13(16-8-12-19-3)15-7-5-6-9-18-11-10-17-2/h4-12H2,1-3H3,(H2,14,15,16)
InChIKeyVNTSQCCJWLZWNM-UHFFFAOYSA-N
MW291.46 g/mol
LogP1.35
Rot. Bonds12

About 1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine

1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345365) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345365
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC Name1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCCOCCOC)NCCSC
InChIInChI=1S/C13H29N3O2S/c1-4-14-13(16-8-12-19-3)15-7-5-6-9-18-11-10-17-2/h4-12H2,1-3H3,(H2,14,15,16)
InChIKeyVNTSQCCJWLZWNM-UHFFFAOYSA-N
XLogP1.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[2-(2-methoxyethoxy)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344152
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545
1-[3-(dimethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406491
1-[3-(diethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405703
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111946727
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111345758

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine (CID 111345365) is 1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CCCCOCCOC)NCCSC.
What is the InChIKey of 1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is VNTSQCCJWLZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-4-14-13(16-8-12-19-3)15-7-5-6-9-18-11-10-17-2/h4-12H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine?
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 291.46 g/mol, XLogP of 1.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).