3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide

C28H40FN3O3 — CID 68707674

About 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide

3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide (PubChem CID 68707674) has the molecular formula C28H40FN3O3 and a molecular weight of 485.64 g/mol. Its IUPAC name is 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide
• PubChem CID: 68707674
• Molecular Formula: C28H40FN3O3
• Molecular Weight: 485.64 g/mol
• Exact Mass: 485.31
• IUPAC Name: 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide
• SMILES: NC(=O)CCN(CCc1cccc(F)c1)CCN(CCc1ccc(O)c(CO)c1)C1CCCCC1
• InChI: InChI=1S/C28H40FN3O3/c29-25-6-4-5-22(20-25)11-14-31(15-13-28(30)35)17-18-32(26-7-2-1-3-8-26)16-12-23-9-10-27(34)24(19-23)21-33/h4-6,9-10,19-20,26,33-34H,1-3,7-8,11-18,21H2,(H2,30,35)
• InChIKey: HXBRDBQFDBNPHX-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 90.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide?

The IUPAC name of 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide (CID 68707674) is 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide.

What is the SMILES notation for 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide?

The canonical SMILES for 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide is NC(=O)CCN(CCc1cccc(F)c1)CCN(CCc1ccc(O)c(CO)c1)C1CCCCC1.

What is the InChIKey of 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide?

The InChIKey is HXBRDBQFDBNPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN3O3/c29-25-6-4-5-22(20-25)11-14-31(15-13-28(30)35)17-18-32(26-7-2-1-3-8-26)16-12-23-9-10-27(34)24(19-23)21-33/h4-6,9-10,19-20,26,33-34H,1-3,7-8,11-18,21H2,(H2,30,35).

What are the key properties of 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide?

3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 485.64 g/mol, XLogP of 3.62, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[cyclohexyl-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 68707674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).