2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide

C33H40ClN5O3 — CID 67726091

About 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide

2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 67726091) has the molecular formula C33H40ClN5O3 and a molecular weight of 590.17 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 67726091
• Molecular Formula: C33H40ClN5O3
• Molecular Weight: 590.17 g/mol
• Exact Mass: 589.28
• IUPAC Name: 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)CN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)CC(c2ccc(Cl)cc2)c2ccc(C)cc21
• InChI: InChI=1S/C33H40ClN5O3/c1-7-33(3,4)37-30(40)20-39-29-17-21(2)11-16-26(29)27(22-12-14-23(34)15-13-22)19-28(31(39)41)36-32(42)35-24-9-8-10-25(18-24)38(5)6/h8-18,27-28H,7,19-20H2,1-6H3,(H,37,40)(H2,35,36,42)
• InChIKey: IPQUHJZDMXIPTF-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.17
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide (CID 67726091) is 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)CC(c2ccc(Cl)cc2)c2ccc(C)cc21.

What is the InChIKey of 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is IPQUHJZDMXIPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O3/c1-7-33(3,4)37-30(40)20-39-29-17-21(2)11-16-26(29)27(22-12-14-23(34)15-13-22)19-28(31(39)41)36-32(42)35-24-9-8-10-25(18-24)38(5)6/h8-18,27-28H,7,19-20H2,1-6H3,(H,37,40)(H2,35,36,42).

What are the key properties of 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide?

2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 590.17 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 67726091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).