2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate

C29H38N6O4 — CID 131969060

About 2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate

2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 131969060) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
• PubChem CID: 131969060
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: 2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
• SMILES: CCCN(CCCN=O)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC(C)C)cc3)cc2NC(N=NN)C1
• InChI: InChI=1S/C29H38N6O4/c1-4-13-35(14-5-12-31-38)29(37)25-16-24-11-10-23(17-26(24)32-27(18-25)33-34-30)22-8-6-21(7-9-22)15-28(36)39-19-20(2)3/h6-11,16-17,20,27,32H,4-5,12-15,18-19H2,1-3H3,(H2,30,33)
• InChIKey: HTODDKYXICFOLA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 138.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.34
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 2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate?

The IUPAC name of 2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate (CID 131969060) is 2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate.

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

The canonical SMILES for 2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCN=O)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC(C)C)cc3)cc2NC(N=NN)C1.

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

The InChIKey is HTODDKYXICFOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-4-13-35(14-5-12-31-38)29(37)25-16-24-11-10-23(17-26(24)32-27(18-25)33-34-30)22-8-6-21(7-9-22)15-28(36)39-19-20(2)3/h6-11,16-17,20,27,32H,4-5,12-15,18-19H2,1-3H3,(H2,30,33).

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

2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 534.66 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 131969060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).