2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine

C12H23N3O — CID 122125591

IUPAC2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine
SMILESC=C[C@@H]1OCC[C@H]1CN=C(NCC)NCC
InChIInChI=1S/C12H23N3O/c1-4-11-10(7-8-16-11)9-15-12(13-5-2)14-6-3/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15)/t10-,11-/m0/s1
InChIKeyKUYWPYURDNOXMT-QWRGUYRKSA-N
MW225.34 g/mol
LogP1.15
Rot. Bonds5

About 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine

2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine (PubChem CID 122125591) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine
PubChem CID122125591
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine
SMILESC=C[C@@H]1OCC[C@H]1CN=C(NCC)NCC
InChIInChI=1S/C12H23N3O/c1-4-11-10(7-8-16-11)9-15-12(13-5-2)14-6-3/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15)/t10-,11-/m0/s1
InChIKeyKUYWPYURDNOXMT-QWRGUYRKSA-N
XLogP1.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine (CID 122125591) is 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine is C=C[C@@H]1OCC[C@H]1CN=C(NCC)NCC.
What is the InChIKey of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine?
The InChIKey is KUYWPYURDNOXMT-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-11-10(7-8-16-11)9-15-12(13-5-2)14-6-3/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15)/t10-,11-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine?
2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine has a molecular weight of 225.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine is sourced from PubChem (CID 122125591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).