bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate

C16H24N6O4 — CID 68903768

IUPACbis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate
SMILESCCn1cnc(CC(N)OC(=O)C(=O)OC(N)Cc2cn(CC)cn2)c1
InChIInChI=1S/C16H24N6O4/c1-3-21-7-11(19-9-21)5-13(17)25-15(23)16(24)26-14(18)6-12-8-22(4-2)10-20-12/h7-10,13-14H,3-6,17-18H2,1-2H3
InChIKeyVKURZLVPZKGNJE-UHFFFAOYSA-N
MW364.41 g/mol
LogP-0.44
Rot. Bonds8

About bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate

bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate (PubChem CID 68903768) has the molecular formula C16H24N6O4 and a molecular weight of 364.41 g/mol. Its IUPAC name is bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate.

Molecular Properties

Compound Namebis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate
PubChem CID68903768
Molecular FormulaC16H24N6O4
Molecular Weight364.41 g/mol
Exact Mass364.19
IUPAC Namebis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate
SMILESCCn1cnc(CC(N)OC(=O)C(=O)OC(N)Cc2cn(CC)cn2)c1
InChIInChI=1S/C16H24N6O4/c1-3-21-7-11(19-9-21)5-13(17)25-15(23)16(24)26-14(18)6-12-8-22(4-2)10-20-12/h7-10,13-14H,3-6,17-18H2,1-2H3
InChIKeyVKURZLVPZKGNJE-UHFFFAOYSA-N
XLogP-0.44
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate with MolForge

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

Launch Full Analysis

Related Compounds

bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate
CID 69334087
Bis[2-(1-ethylimidazol-4-yl)ethylamino] oxalate
CID 174582971

Frequently Asked Questions

What is the IUPAC name of bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate?
The IUPAC name of bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate (CID 68903768) is bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate.
What is the SMILES notation for bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate?
The canonical SMILES for bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate is CCn1cnc(CC(N)OC(=O)C(=O)OC(N)Cc2cn(CC)cn2)c1.
What is the InChIKey of bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate?
The InChIKey is VKURZLVPZKGNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O4/c1-3-21-7-11(19-9-21)5-13(17)25-15(23)16(24)26-14(18)6-12-8-22(4-2)10-20-12/h7-10,13-14H,3-6,17-18H2,1-2H3.
What are the key properties of bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate?
bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate has a molecular weight of 364.41 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-2-(1-ethylimidazol-4-yl)ethyl] oxalate is sourced from PubChem (CID 68903768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).