5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride

C35H43BrCl3N3O4 — CID 70579732

About 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride

5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride (PubChem CID 70579732) has the molecular formula C35H43BrCl3N3O4 and a molecular weight of 756.01 g/mol. Its IUPAC name is 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride
• PubChem CID: 70579732
• Molecular Formula: C35H43BrCl3N3O4
• Molecular Weight: 756.01 g/mol
• Exact Mass: 753.15
• IUPAC Name: 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride
• SMILES: CCNC(c1cc(C(=O)OCCCCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc(Br)c1N)C1CCCCC1.Cl
• InChI: InChI=1S/C35H42BrCl2N3O4.ClH/c1-2-40-33(23-12-5-3-6-13-23)26-20-25(21-27(36)32(26)39)35(43)45-19-10-4-9-18-44-31(42)22-24-14-7-8-17-30(24)41-34-28(37)15-11-16-29(34)38;/h7-8,11,14-17,20-21,23,33,40-41H,2-6,9-10,12-13,18-19,22,39H2,1H3;1H
• InChIKey: XMFJILKQROTSHD-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 102.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.01
LogP ≤ 5	9.85
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 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride?

The IUPAC name of 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride (CID 70579732) is 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride.

What is the SMILES notation for 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride?

The canonical SMILES for 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride is CCNC(c1cc(C(=O)OCCCCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc(Br)c1N)C1CCCCC1.Cl.

What is the InChIKey of 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride?

The InChIKey is XMFJILKQROTSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BrCl2N3O4.ClH/c1-2-40-33(23-12-5-3-6-13-23)26-20-25(21-27(36)32(26)39)35(43)45-19-10-4-9-18-44-31(42)22-24-14-7-8-17-30(24)41-34-28(37)15-11-16-29(34)38;/h7-8,11,14-17,20-21,23,33,40-41H,2-6,9-10,12-13,18-19,22,39H2,1H3;1H.

What are the key properties of 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride?

5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride has a molecular weight of 756.01 g/mol, XLogP of 9.85, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride is sourced from PubChem (CID 70579732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).