3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine

C12H25N3O — CID 109499098

IUPAC3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCOCC
InChIInChI=1S/C12H25N3O/c1-5-7-8-10-15(4)12(13-3)14-9-11-16-6-2/h5H,1,6-11H2,2-4H3,(H,13,14)
InChIKeyCGWJTJXZYPAUSQ-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.50
Rot. Bonds8

About 3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine

3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109499098) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109499098
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCOCC
InChIInChI=1S/C12H25N3O/c1-5-7-8-10-15(4)12(13-3)14-9-11-16-6-2/h5H,1,6-11H2,2-4H3,(H,13,14)
InChIKeyCGWJTJXZYPAUSQ-UHFFFAOYSA-N
XLogP1.50
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine (CID 109499098) is 3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/C)NCCOCC.
What is the InChIKey of 3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is CGWJTJXZYPAUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-5-7-8-10-15(4)12(13-3)14-9-11-16-6-2/h5H,1,6-11H2,2-4H3,(H,13,14).
What are the key properties of 3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 227.35 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109499098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).