2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide

C30H40N6O2 — CID 129058389

About 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide

2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide (PubChem CID 129058389) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
• PubChem CID: 129058389
• Molecular Formula: C30H40N6O2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.32
• IUPAC Name: 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
• SMILES: CC(C)CN(CC(C)C)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2NC(N=NN)C1
• InChI: InChI=1S/C30H40N6O2/c1-20(2)18-36(19-21(3)4)30(38)26-15-25-12-11-24(16-27(25)32-28(17-26)33-34-31)22-7-9-23(10-8-22)29(37)35-13-5-6-14-35/h7-12,15-16,20-21,28,32H,5-6,13-14,17-19H2,1-4H3,(H2,31,33)
• InChIKey: ZXFFGRSGTHARLR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 103.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide (CID 129058389) is 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide is CC(C)CN(CC(C)C)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2NC(N=NN)C1.

What is the InChIKey of 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?

The InChIKey is ZXFFGRSGTHARLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-20(2)18-36(19-21(3)4)30(38)26-15-25-12-11-24(16-27(25)32-28(17-26)33-34-31)22-7-9-23(10-8-22)29(37)35-13-5-6-14-35/h7-12,15-16,20-21,28,32H,5-6,13-14,17-19H2,1-4H3,(H2,31,33).

What are the key properties of 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?

2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 129058389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).