1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine

C12H25N3O — CID 63362935

IUPAC1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CCOC1CCCC1
InChIInChI=1S/C12H25N3O/c1-12(2,3)15-11(13)14-8-9-16-10-6-4-5-7-10/h10H,4-9H2,1-3H3,(H3,13,14,15)
InChIKeyKITMMKMZIAZODJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.65
Rot. Bonds4

About 1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine

1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine (PubChem CID 63362935) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine
PubChem CID63362935
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CCOC1CCCC1
InChIInChI=1S/C12H25N3O/c1-12(2,3)15-11(13)14-8-9-16-10-6-4-5-7-10/h10H,4-9H2,1-3H3,(H3,13,14,15)
InChIKeyKITMMKMZIAZODJ-UHFFFAOYSA-N
XLogP1.65
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine (CID 63362935) is 1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine is CC(C)(C)N/C(N)=N/CCOC1CCCC1.
What is the InChIKey of 1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine?
The InChIKey is KITMMKMZIAZODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-12(2,3)15-11(13)14-8-9-16-10-6-4-5-7-10/h10H,4-9H2,1-3H3,(H3,13,14,15).
What are the key properties of 1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine?
1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine has a molecular weight of 227.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-cyclopentyloxyethyl)guanidine is sourced from PubChem (CID 63362935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).