2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine

C13H27N3O — CID 62361921

IUPAC2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine
SMILESCOCCN(/C(N)=N/C(C)(C)C)C(C)C1CC1
InChIInChI=1S/C13H27N3O/c1-10(11-6-7-11)16(8-9-17-5)12(14)15-13(2,3)4/h10-11H,6-9H2,1-5H3,(H2,14,15)
InChIKeyGQLIPYCMQCYKHV-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.85
Rot. Bonds5

About 2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine

2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine (PubChem CID 62361921) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine
PubChem CID62361921
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine
SMILESCOCCN(/C(N)=N/C(C)(C)C)C(C)C1CC1
InChIInChI=1S/C13H27N3O/c1-10(11-6-7-11)16(8-9-17-5)12(14)15-13(2,3)4/h10-11H,6-9H2,1-5H3,(H2,14,15)
InChIKeyGQLIPYCMQCYKHV-UHFFFAOYSA-N
XLogP1.85
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine?
The IUPAC name of 2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine (CID 62361921) is 2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine is COCCN(/C(N)=N/C(C)(C)C)C(C)C1CC1.
What is the InChIKey of 2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine?
The InChIKey is GQLIPYCMQCYKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-10(11-6-7-11)16(8-9-17-5)12(14)15-13(2,3)4/h10-11H,6-9H2,1-5H3,(H2,14,15).
What are the key properties of 2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine?
2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)guanidine is sourced from PubChem (CID 62361921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).