2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate

C30H42ClN3O6 — CID 144767930

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate

2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate (PubChem CID 144767930) has the molecular formula C30H42ClN3O6 and a molecular weight of 576.13 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 144767930
• Molecular Formula: C30H42ClN3O6
• Molecular Weight: 576.13 g/mol
• Exact Mass: 575.28
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate
• SMILES: COCCOCCOCCOC(=O)NC1CCN(CC(c2ccccc2)N(C)C(=O)Cc2ccc(Cl)c(C)c2)C1
• InChI: InChI=1S/C30H42ClN3O6/c1-23-19-24(9-10-27(23)31)20-29(35)33(2)28(25-7-5-4-6-8-25)22-34-12-11-26(21-34)32-30(36)40-18-17-39-16-15-38-14-13-37-3/h4-10,19,26,28H,11-18,20-22H2,1-3H3,(H,32,36)
• InChIKey: BUTWRKZEEJTUOQ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.13
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate (CID 144767930) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate is COCCOCCOCCOC(=O)NC1CCN(CC(c2ccccc2)N(C)C(=O)Cc2ccc(Cl)c(C)c2)C1.

What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate?

The InChIKey is BUTWRKZEEJTUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN3O6/c1-23-19-24(9-10-27(23)31)20-29(35)33(2)28(25-7-5-4-6-8-25)22-34-12-11-26(21-34)32-30(36)40-18-17-39-16-15-38-14-13-37-3/h4-10,19,26,28H,11-18,20-22H2,1-3H3,(H,32,36).

What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate?

2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 576.13 g/mol, XLogP of 3.87, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 144767930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).