1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine

C13H27N3O — CID 62362082

IUPAC1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine
SMILESCCC(C)N(CCOC)/C(N)=N/C1CCCC1
InChIInChI=1S/C13H27N3O/c1-4-11(2)16(9-10-17-3)13(14)15-12-7-5-6-8-12/h11-12H,4-10H2,1-3H3,(H2,14,15)
InChIKeyKQHQXVKRNNFXOF-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.99
Rot. Bonds6

About 1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine

1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine (PubChem CID 62362082) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine
PubChem CID62362082
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine
SMILESCCC(C)N(CCOC)/C(N)=N/C1CCCC1
InChIInChI=1S/C13H27N3O/c1-4-11(2)16(9-10-17-3)13(14)15-12-7-5-6-8-12/h11-12H,4-10H2,1-3H3,(H2,14,15)
InChIKeyKQHQXVKRNNFXOF-UHFFFAOYSA-N
XLogP1.99
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.99
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 1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine?
The IUPAC name of 1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine (CID 62362082) is 1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine is CCC(C)N(CCOC)/C(N)=N/C1CCCC1.
What is the InChIKey of 1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine?
The InChIKey is KQHQXVKRNNFXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-4-11(2)16(9-10-17-3)13(14)15-12-7-5-6-8-12/h11-12H,4-10H2,1-3H3,(H2,14,15).
What are the key properties of 1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine?
1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-cyclopentyl-1-(2-methoxyethyl)guanidine is sourced from PubChem (CID 62362082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).