2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone

C31H50N2O9 — CID 144767940

About 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone

2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone (PubChem CID 144767940) has the molecular formula C31H50N2O9 and a molecular weight of 594.75 g/mol. Its IUPAC name is 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
• PubChem CID: 144767940
• Molecular Formula: C31H50N2O9
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.35
• IUPAC Name: 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
• SMILES: CNC(C(=O)N1CC[C@@H](OCCOCCOCCOC2CCCCO2)C1)c1ccc(OCCOC2CCCCO2)cc1
• InChI: InChI=1S/C31H50N2O9/c1-32-30(25-8-10-26(11-9-25)37-22-23-42-29-7-3-5-15-40-29)31(34)33-13-12-27(24-33)38-20-18-35-16-17-36-19-21-41-28-6-2-4-14-39-28/h8-11,27-30,32H,2-7,12-24H2,1H3/t27-,28?,29?,30?/m1/s1
• InChIKey: PBLTUYQHEKCNAU-TWHSRUFXSA-N
• XLogP: 3.06
• TPSA: 106.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone?

The IUPAC name of 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone (CID 144767940) is 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone.

What is the SMILES notation for 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone?

The canonical SMILES for 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone is CNC(C(=O)N1CC[C@@H](OCCOCCOCCOC2CCCCO2)C1)c1ccc(OCCOC2CCCCO2)cc1.

What is the InChIKey of 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone?

The InChIKey is PBLTUYQHEKCNAU-TWHSRUFXSA-N. The full InChI is InChI=1S/C31H50N2O9/c1-32-30(25-8-10-26(11-9-25)37-22-23-42-29-7-3-5-15-40-29)31(34)33-13-12-27(24-33)38-20-18-35-16-17-36-19-21-41-28-6-2-4-14-39-28/h8-11,27-30,32H,2-7,12-24H2,1H3/t27-,28?,29?,30?/m1/s1.

What are the key properties of 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone?

2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone has a molecular weight of 594.75 g/mol, XLogP of 3.06, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone is sourced from PubChem (CID 144767940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).