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

C35H42BrCl2N3O4 — CID 20516504

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

4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate (PubChem CID 20516504) has the molecular formula C35H42BrCl2N3O4 and a molecular weight of 719.55 g/mol. Its IUPAC name is 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate.

Molecular Properties

• Compound Name: 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate
• PubChem CID: 20516504
• Molecular Formula: C35H42BrCl2N3O4
• Molecular Weight: 719.55 g/mol
• Exact Mass: 717.17
• IUPAC Name: 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate
• SMILES: CCC(NCc1cc(C(=O)OCCCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc(Br)c1N)C1CCCCC1
• InChI: InChI=1S/C35H42BrCl2N3O4/c1-2-30(23-11-4-3-5-12-23)40-22-26-19-25(20-27(36)33(26)39)35(43)45-18-9-8-17-44-32(42)21-24-13-6-7-16-31(24)41-34-28(37)14-10-15-29(34)38/h6-7,10,13-16,19-20,23,30,40-41H,2-5,8-9,11-12,17-18,21-22,39H2,1H3
• InChIKey: FJFZBJMZWCSYDQ-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 102.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.55
LogP ≤ 5	9.25
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 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate?

The IUPAC name of 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate (CID 20516504) is 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate.

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

The canonical SMILES for 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate is CCC(NCc1cc(C(=O)OCCCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc(Br)c1N)C1CCCCC1.

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

The InChIKey is FJFZBJMZWCSYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BrCl2N3O4/c1-2-30(23-11-4-3-5-12-23)40-22-26-19-25(20-27(36)33(26)39)35(43)45-18-9-8-17-44-32(42)21-24-13-6-7-16-31(24)41-34-28(37)14-10-15-29(34)38/h6-7,10,13-16,19-20,23,30,40-41H,2-5,8-9,11-12,17-18,21-22,39H2,1H3.

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

4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate has a molecular weight of 719.55 g/mol, XLogP of 9.25, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate is sourced from PubChem (CID 20516504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).