4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide

C26H26ClN3O3 — CID 170313369

About 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide

4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide (PubChem CID 170313369) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide
• PubChem CID: 170313369
• Molecular Formula: C26H26ClN3O3
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.17
• IUPAC Name: 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide
• SMILES: COC=Cc1cc(C(=O)N(C)c2ccccc2)ccc1N1CCC(Oc2ncccc2Cl)C1
• InChI: InChI=1S/C26H26ClN3O3/c1-29(21-7-4-3-5-8-21)26(31)20-10-11-24(19(17-20)13-16-32-2)30-15-12-22(18-30)33-25-23(27)9-6-14-28-25/h3-11,13-14,16-17,22H,12,15,18H2,1-2H3
• InChIKey: MYBMAHUMZHKPEG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide?

The IUPAC name of 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide (CID 170313369) is 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide.

What is the SMILES notation for 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide?

The canonical SMILES for 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide is COC=Cc1cc(C(=O)N(C)c2ccccc2)ccc1N1CCC(Oc2ncccc2Cl)C1.

What is the InChIKey of 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide?

The InChIKey is MYBMAHUMZHKPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-29(21-7-4-3-5-8-21)26(31)20-10-11-24(19(17-20)13-16-32-2)30-15-12-22(18-30)33-25-23(27)9-6-14-28-25/h3-11,13-14,16-17,22H,12,15,18H2,1-2H3.

What are the key properties of 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide?

4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide has a molecular weight of 463.97 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 170313369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).