1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one

C₄₁H₄₈ClN₃O₅ — CID 143892738

About 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one

1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one (PubChem CID 143892738) has the molecular formula C₄₁H₄₈ClN₃O₅ and a molecular weight of 698.30 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one
• PubChem CID: 143892738
• Molecular Formula: C₄₁H₄₈ClN₃O₅
• Molecular Weight: 698.30 g/mol
• Exact Mass: 697.33
• IUPAC Name: 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one
• SMILES: CC(c1ccc(OC[C@@H](O)CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C41H48ClN3O5/c1-30(33-7-15-39(16-8-33)49-28-37(46)26-43-21-19-32(20-22-43)25-31-5-3-2-4-6-31)34-9-17-40(18-10-34)50-29-38(47)27-44-23-24-45(41(44)48)36-13-11-35(42)12-14-36/h2-18,30,32,37-38,46-47H,19-29H2,1H3/t30?,37-,38-/m0/s1
• InChIKey: VEDZXGSXMWMYRG-ZBPKGVQYSA-N
• XLogP: 6.87
• TPSA: 85.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.30
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one?

The IUPAC name of 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one (CID 143892738) is 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one.

What is the SMILES notation for 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one?

The canonical SMILES for 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one is CC(c1ccc(OC[C@@H](O)CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C2=O)cc1.

What is the InChIKey of 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one?

The InChIKey is VEDZXGSXMWMYRG-ZBPKGVQYSA-N. The full InChI is InChI=1S/C41H48ClN3O5/c1-30(33-7-15-39(16-8-33)49-28-37(46)26-43-21-19-32(20-22-43)25-31-5-3-2-4-6-31)34-9-17-40(18-10-34)50-29-38(47)27-44-23-24-45(41(44)48)36-13-11-35(42)12-14-36/h2-18,30,32,37-38,46-47H,19-29H2,1H3/t30?,37-,38-/m0/s1.

What are the key properties of 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one?

1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one has a molecular weight of 698.30 g/mol, XLogP of 6.87, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one is sourced from PubChem (CID 143892738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143892738 — identifiers, structure, computed properties (public domain)

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