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

C41H47BrCl2N4O4 — CID 70548837

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

2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (PubChem CID 70548837) has the molecular formula C41H47BrCl2N4O4 and a molecular weight of 810.66 g/mol. Its IUPAC name is 2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
• PubChem CID: 70548837
• Molecular Formula: C41H47BrCl2N4O4
• Molecular Weight: 810.66 g/mol
• Exact Mass: 808.22
• IUPAC Name: 2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
• SMILES: CCC1(NCc2cc(C(=O)OCCN(CCOC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)Cc3ccccc3)cc(Br)c2N)CCCCC1
• InChI: InChI=1S/C41H47BrCl2N4O4/c1-2-41(18-9-4-10-19-41)46-27-32-24-31(25-33(42)38(32)45)40(50)52-23-21-48(28-29-12-5-3-6-13-29)20-22-51-37(49)26-30-14-7-8-17-36(30)47-39-34(43)15-11-16-35(39)44/h3,5-8,11-17,24-25,46-47H,2,4,9-10,18-23,26-28,45H2,1H3
• InChIKey: CVEVXWUWPOCLOH-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 105.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.66
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?

The IUPAC name of 2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (CID 70548837) is 2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.

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

The canonical SMILES for 2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is CCC1(NCc2cc(C(=O)OCCN(CCOC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)Cc3ccccc3)cc(Br)c2N)CCCCC1.

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

The InChIKey is CVEVXWUWPOCLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47BrCl2N4O4/c1-2-41(18-9-4-10-19-41)46-27-32-24-31(25-33(42)38(32)45)40(50)52-23-21-48(28-29-12-5-3-6-13-29)20-22-51-37(49)26-30-14-7-8-17-36(30)47-39-34(43)15-11-16-35(39)44/h3,5-8,11-17,24-25,46-47H,2,4,9-10,18-23,26-28,45H2,1H3.

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

2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate has a molecular weight of 810.66 g/mol, XLogP of 9.73, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 70548837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).