3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine

C12H25N3O — CID 109382146

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine
SMILESCCC/N=C(\NCC)N(C)CC1CCOC1
InChIInChI=1S/C12H25N3O/c1-4-7-14-12(13-5-2)15(3)9-11-6-8-16-10-11/h11H,4-10H2,1-3H3,(H,13,14)
InChIKeyVAKJUJGHFCTKAP-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.33
Rot. Bonds5

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine (PubChem CID 109382146) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine
PubChem CID109382146
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine
SMILESCCC/N=C(\NCC)N(C)CC1CCOC1
InChIInChI=1S/C12H25N3O/c1-4-7-14-12(13-5-2)15(3)9-11-6-8-16-10-11/h11H,4-10H2,1-3H3,(H,13,14)
InChIKeyVAKJUJGHFCTKAP-UHFFFAOYSA-N
XLogP1.33
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.33
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 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine (CID 109382146) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine is CCC/N=C(\NCC)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine?
The InChIKey is VAKJUJGHFCTKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-7-14-12(13-5-2)15(3)9-11-6-8-16-10-11/h11H,4-10H2,1-3H3,(H,13,14).
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine has a molecular weight of 227.35 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine is sourced from PubChem (CID 109382146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).