4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

C34H41BrCl2N4O3 — CID 70541586

About 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 70541586) has the molecular formula C34H41BrCl2N4O3 and a molecular weight of 704.54 g/mol. Its IUPAC name is 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

• Compound Name: 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
• PubChem CID: 70541586
• Molecular Formula: C34H41BrCl2N4O3
• Molecular Weight: 704.54 g/mol
• Exact Mass: 702.17
• IUPAC Name: 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
• SMILES: CCNC(c1cc(C(=O)NCCCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc(Br)c1N)C1CCCCC1
• InChI: InChI=1S/C34H41BrCl2N4O3/c1-2-39-32(22-11-4-3-5-12-22)25-19-24(20-26(35)31(25)38)34(43)40-17-8-9-18-44-30(42)21-23-13-6-7-16-29(23)41-33-27(36)14-10-15-28(33)37/h6-7,10,13-16,19-20,22,32,39,41H,2-5,8-9,11-12,17-18,21,38H2,1H3,(H,40,43)
• InChIKey: ZIMRQGVFWONXDG-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 105.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.54
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

The IUPAC name of 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 70541586) is 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.

What is the SMILES notation for 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

The canonical SMILES for 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is CCNC(c1cc(C(=O)NCCCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc(Br)c1N)C1CCCCC1.

What is the InChIKey of 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

The InChIKey is ZIMRQGVFWONXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrCl2N4O3/c1-2-39-32(22-11-4-3-5-12-22)25-19-24(20-26(35)31(25)38)34(43)40-17-8-9-18-44-30(42)21-23-13-6-7-16-29(23)41-33-27(36)14-10-15-28(33)37/h6-7,10,13-16,19-20,22,32,39,41H,2-5,8-9,11-12,17-18,21,38H2,1H3,(H,40,43).

What are the key properties of 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 704.54 g/mol, XLogP of 8.61, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 70541586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).