2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane

C29H47BN4O4 — CID 144563584

About 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane

2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane (PubChem CID 144563584) has the molecular formula C29H47BN4O4 and a molecular weight of 526.53 g/mol. Its IUPAC name is 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane.

Molecular Properties

• Compound Name: 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane
• PubChem CID: 144563584
• Molecular Formula: C29H47BN4O4
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.37
• IUPAC Name: 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane
• SMILES: CC.CCC(c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)N(CC)C(=O)C(NC(C)=O)C(C)C
• InChI: InChI=1S/C27H41BN4O4.C2H6/c1-10-22(32(11-2)25(34)23(17(3)4)30-18(5)33)24-29-16-21(31-24)19-12-14-20(15-13-19)28-35-26(6,7)27(8,9)36-28;1-2/h12-17,22-23H,10-11H2,1-9H3,(H,29,31)(H,30,33);1-2H3
• InChIKey: OYRNKYWFONHXLY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane?

The IUPAC name of 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane (CID 144563584) is 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane.

What is the SMILES notation for 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane?

The canonical SMILES for 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane is CC.CCC(c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)N(CC)C(=O)C(NC(C)=O)C(C)C.

What is the InChIKey of 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane?

The InChIKey is OYRNKYWFONHXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BN4O4.C2H6/c1-10-22(32(11-2)25(34)23(17(3)4)30-18(5)33)24-29-16-21(31-24)19-12-14-20(15-13-19)28-35-26(6,7)27(8,9)36-28;1-2/h12-17,22-23H,10-11H2,1-9H3,(H,29,31)(H,30,33);1-2H3.

What are the key properties of 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane?

2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane has a molecular weight of 526.53 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-ethyl-3-methyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]butanamide;ethane is sourced from PubChem (CID 144563584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).