2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide

C27H30N6O3 — CID 20690686

About 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide

2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 20690686) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 20690686
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)NCCc4ccccc4)C3=O)NC#N)ccc2o1
• InChI: InChI=1S/C27H30N6O3/c1-19-15-21-16-22(10-11-24(21)36-19)31-27(30-18-28)32-23-9-5-6-14-33(26(23)35)17-25(34)29-13-12-20-7-3-2-4-8-20/h2-4,7-8,10-11,15-16,23H,5-6,9,12-14,17H2,1H3,(H,29,34)(H2,30,31,32)
• InChIKey: PAXLLTUCPXADML-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 122.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide (CID 20690686) is 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)NCCc4ccccc4)C3=O)NC#N)ccc2o1.

What is the InChIKey of 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is PAXLLTUCPXADML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-19-15-21-16-22(10-11-24(21)36-19)31-27(30-18-28)32-23-9-5-6-14-33(26(23)35)17-25(34)29-13-12-20-7-3-2-4-8-20/h2-4,7-8,10-11,15-16,23H,5-6,9,12-14,17H2,1H3,(H,29,34)(H2,30,31,32).

What are the key properties of 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide?

2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 486.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 20690686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).