2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine

C12H25N3O — CID 62361474

IUPAC2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine
SMILESCCC(CC)N(CCOC)/C(N)=N/C1CC1
InChIInChI=1S/C12H25N3O/c1-4-11(5-2)15(8-9-16-3)12(13)14-10-6-7-10/h10-11H,4-9H2,1-3H3,(H2,13,14)
InChIKeyQNWZCXBXPUVGEK-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.60
Rot. Bonds7

About 2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine

2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine (PubChem CID 62361474) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine.

Molecular Properties

Compound Name2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine
PubChem CID62361474
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine
SMILESCCC(CC)N(CCOC)/C(N)=N/C1CC1
InChIInChI=1S/C12H25N3O/c1-4-11(5-2)15(8-9-16-3)12(13)14-10-6-7-10/h10-11H,4-9H2,1-3H3,(H2,13,14)
InChIKeyQNWZCXBXPUVGEK-UHFFFAOYSA-N
XLogP1.60
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.60
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-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine?
The IUPAC name of 2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine (CID 62361474) is 2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine.
What is the SMILES notation for 2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine?
The canonical SMILES for 2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine is CCC(CC)N(CCOC)/C(N)=N/C1CC1.
What is the InChIKey of 2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine?
The InChIKey is QNWZCXBXPUVGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-11(5-2)15(8-9-16-3)12(13)14-10-6-7-10/h10-11H,4-9H2,1-3H3,(H2,13,14).
What are the key properties of 2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine?
2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine has a molecular weight of 227.35 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine is sourced from PubChem (CID 62361474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).