2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide

C24H26N4O2 — CID 10272465

IUPAC2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(CCCCCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C24H26N4O2/c25-23(26)15-7-9-21-17(11-15)13-19(29-21)5-3-1-2-4-6-20-14-18-12-16(24(27)28)8-10-22(18)30-20/h7-14H,1-6H2,(H3,25,26)(H3,27,28)
InChIKeyCJAMPJAYCDOGJP-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.09
Rot. Bonds9

About 2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide

2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide (PubChem CID 10272465) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide
PubChem CID10272465
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(CCCCCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C24H26N4O2/c25-23(26)15-7-9-21-17(11-15)13-19(29-21)5-3-1-2-4-6-20-14-18-12-16(24(27)28)8-10-22(18)30-20/h7-14H,1-6H2,(H3,25,26)(H3,27,28)
InChIKeyCJAMPJAYCDOGJP-UHFFFAOYSA-N
XLogP5.09
TPSA126.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide (CID 10272465) is 2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide is [H]/N=C(\N)c1ccc2oc(CCCCCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1.
What is the InChIKey of 2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide?
The InChIKey is CJAMPJAYCDOGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c25-23(26)15-7-9-21-17(11-15)13-19(29-21)5-3-1-2-4-6-20-14-18-12-16(24(27)28)8-10-22(18)30-20/h7-14H,1-6H2,(H3,25,26)(H3,27,28).
What are the key properties of 2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide?
2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide has a molecular weight of 402.50 g/mol, XLogP of 5.09, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 10272465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).