2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide

C30H30N4O6 — CID 19163401

About 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide

2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide (PubChem CID 19163401) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
• PubChem CID: 19163401
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
• SMILES: Cc1ccc2c(CC(=O)N/N=C3\CCCc4oc(C(=O)NNC(=O)COc5ccccc5)c(C)c43)coc2c1C
• InChI: InChI=1S/C30H30N4O6/c1-17-12-13-22-20(15-39-28(22)18(17)2)14-25(35)32-31-23-10-7-11-24-27(23)19(3)29(40-24)30(37)34-33-26(36)16-38-21-8-5-4-6-9-21/h4-6,8-9,12-13,15H,7,10-11,14,16H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/b31-23+
• InChIKey: YDJSMMVSKOXAKA-UQRQXUALSA-N
• XLogP: 4.19
• TPSA: 135.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

The IUPAC name of 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide (CID 19163401) is 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide.

What is the SMILES notation for 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

The canonical SMILES for 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide is Cc1ccc2c(CC(=O)N/N=C3\CCCc4oc(C(=O)NNC(=O)COc5ccccc5)c(C)c43)coc2c1C.

What is the InChIKey of 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

The InChIKey is YDJSMMVSKOXAKA-UQRQXUALSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-17-12-13-22-20(15-39-28(22)18(17)2)14-25(35)32-31-23-10-7-11-24-27(23)19(3)29(40-24)30(37)34-33-26(36)16-38-21-8-5-4-6-9-21/h4-6,8-9,12-13,15H,7,10-11,14,16H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/b31-23+.

What are the key properties of 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide has a molecular weight of 542.59 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide is sourced from PubChem (CID 19163401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).