1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine

C12H27N3O — CID 62361472

IUPAC1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine
SMILESCCC/N=C(\N)N(CCOC)C(CC)CC
InChIInChI=1S/C12H27N3O/c1-5-8-14-12(13)15(9-10-16-4)11(6-2)7-3/h11H,5-10H2,1-4H3,(H2,13,14)
InChIKeyOKZZYWIGFCXIJR-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.85
Rot. Bonds8

About 1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine

1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine (PubChem CID 62361472) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine
PubChem CID62361472
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine
SMILESCCC/N=C(\N)N(CCOC)C(CC)CC
InChIInChI=1S/C12H27N3O/c1-5-8-14-12(13)15(9-10-16-4)11(6-2)7-3/h11H,5-10H2,1-4H3,(H2,13,14)
InChIKeyOKZZYWIGFCXIJR-UHFFFAOYSA-N
XLogP1.85
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
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 1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine?
The IUPAC name of 1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine (CID 62361472) is 1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine?
The canonical SMILES for 1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine is CCC/N=C(\N)N(CCOC)C(CC)CC.
What is the InChIKey of 1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine?
The InChIKey is OKZZYWIGFCXIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-8-14-12(13)15(9-10-16-4)11(6-2)7-3/h11H,5-10H2,1-4H3,(H2,13,14).
What are the key properties of 1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine?
1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine has a molecular weight of 229.37 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-1-pentan-3-yl-2-propylguanidine is sourced from PubChem (CID 62361472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).