Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate

C₂₅H₃₁ClN₂O₂ — CID 155383113

About Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate

Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate (PubChem CID 155383113) has the molecular formula C₂₅H₃₁ClN₂O₂ and a molecular weight of 426.99 g/mol. Its IUPAC name is ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate.

Molecular Properties

• Compound Name: Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
• PubChem CID: 155383113
• Molecular Formula: C₂₅H₃₁ClN₂O₂
• Molecular Weight: 426.99 g/mol
• Exact Mass: 426.21
• IUPAC Name: ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
• SMILES: CCOC(=O)/C=C/CNCCCCCN1c2ccccc2CCc2ccc(Cl)cc21
• InChI: InChI=1S/C25H31ClN2O2/c1-2-30-25(29)11-8-17-27-16-6-3-7-18-28-23-10-5-4-9-20(23)12-13-21-14-15-22(26)19-24(21)28/h4-5,8-11,14-15,19,27H,2-3,6-7,12-13,16-18H2,1H3/b11-8+
• InChIKey: SUHHOHBXVWLYCC-DHZHZOJOSA-N
• XLogP: 5.46
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.99
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate?

The IUPAC name of Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate (CID 155383113) is ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate.

What is the SMILES notation for Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate?

The canonical SMILES for Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCCCN1c2ccccc2CCc2ccc(Cl)cc21.

What is the InChIKey of Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate?

The InChIKey is SUHHOHBXVWLYCC-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-2-30-25(29)11-8-17-27-16-6-3-7-18-28-23-10-5-4-9-20(23)12-13-21-14-15-22(26)19-24(21)28/h4-5,8-11,14-15,19,27H,2-3,6-7,12-13,16-18H2,1H3/b11-8+.

What are the key properties of Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate?

Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate has a molecular weight of 426.99 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate is sourced from PubChem (CID 155383113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155383113 — identifiers, structure, computed properties (public domain)

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