1,2-Di(5-amidino-2-benzofuranyl)ethane

C20H18N4O2 — CID 47978

IUPAC2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-5-carboximidamide
SMILESC1=CC2=C(C=C1C(=N)N)C=C(O2)CCC3=CC4=C(O3)C=CC(=C4)C(=N)N
InChIInChI=1S/C20H18N4O2/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-2,5-10H,3-4H2,(H3,21,22)(H3,23,24)
InChIKeyYMOFSDWBUFAIRB-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.90
Rot. Bonds5

About 1,2-Di(5-amidino-2-benzofuranyl)ethane

1,2-Di(5-amidino-2-benzofuranyl)ethane (PubChem CID 47978) has the molecular formula C20H18N4O2 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name1,2-Di(5-amidino-2-benzofuranyl)ethane
PubChem CID47978
Molecular FormulaC20H18N4O2
Molecular Weight346.40 g/mol
Exact Mass346.14
IUPAC Name2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-5-carboximidamide
SMILESC1=CC2=C(C=C1C(=N)N)C=C(O2)CCC3=CC4=C(O3)C=CC(=C4)C(=N)N
InChIInChI=1S/C20H18N4O2/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-2,5-10H,3-4H2,(H3,21,22)(H3,23,24)
InChIKeyYMOFSDWBUFAIRB-UHFFFAOYSA-N
XLogP2.90
TPSA126.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity506

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-Di(5-amidino-2-benzofuranyl)ethane?
The IUPAC name of 1,2-Di(5-amidino-2-benzofuranyl)ethane (CID 47978) is 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 1,2-Di(5-amidino-2-benzofuranyl)ethane?
The canonical SMILES for 1,2-Di(5-amidino-2-benzofuranyl)ethane is C1=CC2=C(C=C1C(=N)N)C=C(O2)CCC3=CC4=C(O3)C=CC(=C4)C(=N)N.
What is the InChIKey of 1,2-Di(5-amidino-2-benzofuranyl)ethane?
The InChIKey is YMOFSDWBUFAIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-2,5-10H,3-4H2,(H3,21,22)(H3,23,24).
What are the key properties of 1,2-Di(5-amidino-2-benzofuranyl)ethane?
1,2-Di(5-amidino-2-benzofuranyl)ethane has a molecular weight of 346.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-Di(5-amidino-2-benzofuranyl)ethane is sourced from PubChem (CID 47978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).