2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride

C31H36ClFN4O3 — CID 66591165

About 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride

2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride (PubChem CID 66591165) has the molecular formula C31H36ClFN4O3 and a molecular weight of 567.11 g/mol. Its IUPAC name is 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
• PubChem CID: 66591165
• Molecular Formula: C31H36ClFN4O3
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.25
• IUPAC Name: 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
• SMILES: COc1cc(CCN(CC(=O)NCCCn2ccnc2)Cc2ccccc2)ccc1OCc1cccc(F)c1.Cl
• InChI: InChI=1S/C31H35FN4O3.ClH/c1-38-30-20-25(11-12-29(30)39-23-27-9-5-10-28(32)19-27)13-17-36(21-26-7-3-2-4-8-26)22-31(37)34-14-6-16-35-18-15-33-24-35;/h2-5,7-12,15,18-20,24H,6,13-14,16-17,21-23H2,1H3,(H,34,37);1H
• InChIKey: SUGMDGHEJNRIGW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?

The IUPAC name of 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride (CID 66591165) is 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride.

What is the SMILES notation for 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?

The canonical SMILES for 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride is COc1cc(CCN(CC(=O)NCCCn2ccnc2)Cc2ccccc2)ccc1OCc1cccc(F)c1.Cl.

What is the InChIKey of 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?

The InChIKey is SUGMDGHEJNRIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O3.ClH/c1-38-30-20-25(11-12-29(30)39-23-27-9-5-10-28(32)19-27)13-17-36(21-26-7-3-2-4-8-26)22-31(37)34-14-6-16-35-18-15-33-24-35;/h2-5,7-12,15,18-20,24H,6,13-14,16-17,21-23H2,1H3,(H,34,37);1H.

What are the key properties of 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?

2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 567.11 g/mol, XLogP of 5.28, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 66591165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).