N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide

C26H30N4O2 — CID 15954953

About N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide

N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide (PubChem CID 15954953) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

• Compound Name: N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
• PubChem CID: 15954953
• Molecular Formula: C26H30N4O2
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.24
• IUPAC Name: N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
• SMILES: CC(C)/N=C(\N)c1ccc2oc(CCc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1
• InChI: InChI=1S/C26H30N4O2/c1-15(2)29-25(27)17-5-9-23-19(11-17)13-21(31-23)7-8-22-14-20-12-18(6-10-24(20)32-22)26(28)30-16(3)4/h5-6,9-16H,7-8H2,1-4H3,(H2,27,29)(H2,28,30)
• InChIKey: UCMYSCCGKGRMPT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 103.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?

The IUPAC name of N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide (CID 15954953) is N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide.

What is the SMILES notation for N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?

The canonical SMILES for N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide is CC(C)/N=C(\N)c1ccc2oc(CCc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1.

What is the InChIKey of N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?

The InChIKey is UCMYSCCGKGRMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-15(2)29-25(27)17-5-9-23-19(11-17)13-21(31-23)7-8-22-14-20-12-18(6-10-24(20)32-22)26(28)30-16(3)4/h5-6,9-16H,7-8H2,1-4H3,(H2,27,29)(H2,28,30).

What are the key properties of N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?

N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide has a molecular weight of 430.55 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 15954953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).