N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide

C31H38FN3O6 — CID 4544339

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 4544339) has the molecular formula C31H38FN3O6 and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 4544339
• Molecular Formula: C31H38FN3O6
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.27
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1ccc(CCN(Cc2ccco2)C(=O)CN(CCCN2CCOCC2)C(=O)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C31H38FN3O6/c1-38-28-11-6-24(21-29(28)39-2)12-15-34(22-27-5-3-18-41-27)30(36)23-35(14-4-13-33-16-19-40-20-17-33)31(37)25-7-9-26(32)10-8-25/h3,5-11,18,21H,4,12-17,19-20,22-23H2,1-2H3
• InChIKey: OCGWDSFASOOFRJ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide (CID 4544339) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc(CCN(Cc2ccco2)C(=O)CN(CCCN2CCOCC2)C(=O)c2ccc(F)cc2)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is OCGWDSFASOOFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O6/c1-38-28-11-6-24(21-29(28)39-2)12-15-34(22-27-5-3-18-41-27)30(36)23-35(14-4-13-33-16-19-40-20-17-33)31(37)25-7-9-26(32)10-8-25/h3,5-11,18,21H,4,12-17,19-20,22-23H2,1-2H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 567.66 g/mol, XLogP of 3.87, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 4544339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).