2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide

C25H28N4O2 — CID 23655930

IUPAC2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(CCCCCCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C25H28N4O2/c26-24(27)16-8-10-22-18(12-16)14-20(30-22)6-4-2-1-3-5-7-21-15-19-13-17(25(28)29)9-11-23(19)31-21/h8-15H,1-7H2,(H3,26,27)(H3,28,29)
InChIKeySXMHHSYRECRSLE-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.48
Rot. Bonds10

About 2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide

2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide (PubChem CID 23655930) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide
PubChem CID23655930
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(CCCCCCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C25H28N4O2/c26-24(27)16-8-10-22-18(12-16)14-20(30-22)6-4-2-1-3-5-7-21-15-19-13-17(25(28)29)9-11-23(19)31-21/h8-15H,1-7H2,(H3,26,27)(H3,28,29)
InChIKeySXMHHSYRECRSLE-UHFFFAOYSA-N
XLogP5.48
TPSA126.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.48
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-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide (CID 23655930) is 2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide is [H]/N=C(\N)c1ccc2oc(CCCCCCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1.
What is the InChIKey of 2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide?
The InChIKey is SXMHHSYRECRSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c26-24(27)16-8-10-22-18(12-16)14-20(30-22)6-4-2-1-3-5-7-21-15-19-13-17(25(28)29)9-11-23(19)31-21/h8-15H,1-7H2,(H3,26,27)(H3,28,29).
What are the key properties of 2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide?
2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide has a molecular weight of 416.53 g/mol, XLogP of 5.48, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-carbamimidoyl-1-benzofuran-2-yl)heptyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 23655930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).