3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H27N3O5 — CID 163200830

About 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 163200830) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 163200830
• Molecular Formula: C23H27N3O5
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.20
• IUPAC Name: 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(NC2C(=O)C(=O)C2NC2c3ccoc3CCC2(C)C)c1O
• InChI: InChI=1S/C23H27N3O5/c1-23(2)10-8-15-12(9-11-31-15)21(23)25-17-16(19(28)20(17)29)24-14-7-5-6-13(18(14)27)22(30)26(3)4/h5-7,9,11,16-17,21,24-25,27H,8,10H2,1-4H3
• InChIKey: MCVOAZNSNVULAQ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 111.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 163200830) is 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2C(=O)C(=O)C2NC2c3ccoc3CCC2(C)C)c1O.

What is the InChIKey of 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is MCVOAZNSNVULAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-23(2)10-8-15-12(9-11-31-15)21(23)25-17-16(19(28)20(17)29)24-14-7-5-6-13(18(14)27)22(30)26(3)4/h5-7,9,11,16-17,21,24-25,27H,8,10H2,1-4H3.

What are the key properties of 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 425.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 163200830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).