6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate

C36H44BrCl2N3O4 — CID 20516125

About 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate

6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (PubChem CID 20516125) has the molecular formula C36H44BrCl2N3O4 and a molecular weight of 733.58 g/mol. Its IUPAC name is 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
• PubChem CID: 20516125
• Molecular Formula: C36H44BrCl2N3O4
• Molecular Weight: 733.58 g/mol
• Exact Mass: 731.19
• IUPAC Name: 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
• SMILES: CCC1(NCc2cc(C(=O)OCCCCCCOC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)cc(Br)c2N)CCCCC1
• InChI: InChI=1S/C36H44BrCl2N3O4/c1-2-36(17-8-5-9-18-36)41-24-27-21-26(22-28(37)33(27)40)35(44)46-20-11-4-3-10-19-45-32(43)23-25-13-6-7-16-31(25)42-34-29(38)14-12-15-30(34)39/h6-7,12-16,21-22,41-42H,2-5,8-11,17-20,23-24,40H2,1H3
• InChIKey: RCVTZZYBWJQHBR-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 102.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.58
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?

The IUPAC name of 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (CID 20516125) is 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.

What is the SMILES notation for 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?

The canonical SMILES for 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is CCC1(NCc2cc(C(=O)OCCCCCCOC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)cc(Br)c2N)CCCCC1.

What is the InChIKey of 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?

The InChIKey is RCVTZZYBWJQHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44BrCl2N3O4/c1-2-36(17-8-5-9-18-36)41-24-27-21-26(22-28(37)33(27)40)35(44)46-20-11-4-3-10-19-45-32(43)23-25-13-6-7-16-31(25)42-34-29(38)14-12-15-30(34)39/h6-7,12-16,21-22,41-42H,2-5,8-11,17-20,23-24,40H2,1H3.

What are the key properties of 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?

6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate has a molecular weight of 733.58 g/mol, XLogP of 9.79, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 20516125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).