2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride

C29H33Cl2FN4O2 — CID 18319769

About 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride

2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride (PubChem CID 18319769) has the molecular formula C29H33Cl2FN4O2 and a molecular weight of 559.51 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride
• PubChem CID: 18319769
• Molecular Formula: C29H33Cl2FN4O2
• Molecular Weight: 559.51 g/mol
• Exact Mass: 558.20
• IUPAC Name: 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride
• SMILES: Cc1cn(Cc2ccc(F)cc2)c(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)n1.Cl.Cl
• InChI: InChI=1S/C29H31FN4O2.2ClH/c1-21-19-34(20-23-7-11-25(30)12-8-23)28(32-21)17-29(36)33-26-13-9-22(10-14-26)15-16-31-18-27(35)24-5-3-2-4-6-24;;/h2-14,19,27,31,35H,15-18,20H2,1H3,(H,33,36);2*1H
• InChIKey: OTJWAGPEDFOWQW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride?

The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride (CID 18319769) is 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride.

What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride?

The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride is Cc1cn(Cc2ccc(F)cc2)c(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)n1.Cl.Cl.

What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride?

The InChIKey is OTJWAGPEDFOWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2.2ClH/c1-21-19-34(20-23-7-11-25(30)12-8-23)28(32-21)17-29(36)33-26-13-9-22(10-14-26)15-16-31-18-27(35)24-5-3-2-4-6-24;;/h2-14,19,27,31,35H,15-18,20H2,1H3,(H,33,36);2*1H.

What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride?

2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride has a molecular weight of 559.51 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 18319769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).