butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate

C29H40N6O4 — CID 131969004

About butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate

butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 131969004) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

• Compound Name: butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate
• PubChem CID: 131969004
• Molecular Formula: C29H40N6O4
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.31
• IUPAC Name: butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate
• SMILES: CCCCOC(=O)Cc1ccc(C2=CC=C3C=C(C(=O)N(CCC)CCCN=O)CC(N=NN)NC3C2)cc1
• InChI: InChI=1S/C29H40N6O4/c1-3-5-16-39-28(36)17-21-7-9-22(10-8-21)23-11-12-24-18-25(20-27(33-34-30)32-26(24)19-23)29(37)35(14-4-2)15-6-13-31-38/h7-12,18,26-27,32H,3-6,13-17,19-20H2,1-2H3,(H2,30,33)
• InChIKey: KGTOLQIZYACTCJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 138.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate?

The IUPAC name of butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate (CID 131969004) is butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate.

What is the SMILES notation for butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate?

The canonical SMILES for butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate is CCCCOC(=O)Cc1ccc(C2=CC=C3C=C(C(=O)N(CCC)CCCN=O)CC(N=NN)NC3C2)cc1.

What is the InChIKey of butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate?

The InChIKey is KGTOLQIZYACTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-3-5-16-39-28(36)17-21-7-9-22(10-8-21)23-11-12-24-18-25(20-27(33-34-30)32-26(24)19-23)29(37)35(14-4-2)15-6-13-31-38/h7-12,18,26-27,32H,3-6,13-17,19-20H2,1-2H3,(H2,30,33).

What are the key properties of butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate?

butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 536.68 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 131969004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).