[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid

C29H39Cl2N3O6 — CID 121348059

About [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid

[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid (PubChem CID 121348059) has the molecular formula C29H39Cl2N3O6 and a molecular weight of 596.55 g/mol. Its IUPAC name is [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
• PubChem CID: 121348059
• Molecular Formula: C29H39Cl2N3O6
• Molecular Weight: 596.55 g/mol
• Exact Mass: 595.22
• IUPAC Name: [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
• SMILES: COCCOCCOCCN(C(=O)O)C1CCN(CC(c2ccccc2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C29H39Cl2N3O6/c1-32(28(35)19-22-8-9-25(30)26(31)18-22)27(23-6-4-3-5-7-23)21-33-11-10-24(20-33)34(29(36)37)12-13-39-16-17-40-15-14-38-2/h3-9,18,24,27H,10-17,19-21H2,1-2H3,(H,36,37)
• InChIKey: XURBPETZIQJCME-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.55
LogP ≤ 5	4.47
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 [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid?

The IUPAC name of [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid (CID 121348059) is [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid.

What is the SMILES notation for [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid?

The canonical SMILES for [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid is COCCOCCOCCN(C(=O)O)C1CCN(CC(c2ccccc2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid?

The InChIKey is XURBPETZIQJCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O6/c1-32(28(35)19-22-8-9-25(30)26(31)18-22)27(23-6-4-3-5-7-23)21-33-11-10-24(20-33)34(29(36)37)12-13-39-16-17-40-15-14-38-2/h3-9,18,24,27H,10-17,19-21H2,1-2H3,(H,36,37).

What are the key properties of [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid?

[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid has a molecular weight of 596.55 g/mol, XLogP of 4.47, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid is sourced from PubChem (CID 121348059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).