ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate

C29H39ClN2O5 — CID 155383171

About ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate

ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate (PubChem CID 155383171) has the molecular formula C29H39ClN2O5 and a molecular weight of 531.09 g/mol. Its IUPAC name is ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate
• PubChem CID: 155383171
• Molecular Formula: C29H39ClN2O5
• Molecular Weight: 531.09 g/mol
• Exact Mass: 530.25
• IUPAC Name: ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate
• SMILES: CCOC(=O)/C=C/CNCCCCN1c2ccc(OCCOCCOC)cc2CCc2ccc(Cl)cc21
• InChI: InChI=1S/C29H39ClN2O5/c1-3-36-29(33)7-6-15-31-14-4-5-16-32-27-13-12-26(37-20-19-35-18-17-34-2)21-24(27)9-8-23-10-11-25(30)22-28(23)32/h6-7,10-13,21-22,31H,3-5,8-9,14-20H2,1-2H3/b7-6+
• InChIKey: SBNMHZPCDCLOIS-VOTSOKGWSA-N
• XLogP: 5.11
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.09
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?

The IUPAC name of ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate (CID 155383171) is ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate.

What is the SMILES notation for ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?

The canonical SMILES for ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCCN1c2ccc(OCCOCCOC)cc2CCc2ccc(Cl)cc21.

What is the InChIKey of ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?

The InChIKey is SBNMHZPCDCLOIS-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H39ClN2O5/c1-3-36-29(33)7-6-15-31-14-4-5-16-32-27-13-12-26(37-20-19-35-18-17-34-2)21-24(27)9-8-23-10-11-25(30)22-28(23)32/h6-7,10-13,21-22,31H,3-5,8-9,14-20H2,1-2H3/b7-6+.

What are the key properties of ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?

ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate has a molecular weight of 531.09 g/mol, XLogP of 5.11, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate is sourced from PubChem (CID 155383171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).