3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C27H30Cl2N2O6 — CID 3988283

About 3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 3988283) has the molecular formula C27H30Cl2N2O6 and a molecular weight of 549.45 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 3988283
• Molecular Formula: C27H30Cl2N2O6
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.15
• IUPAC Name: 3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H30Cl2N2O6/c1-34-14-12-31(27(33)20-7-8-22(28)23(29)16-20)18-26(32)30(17-21-5-4-13-37-21)11-10-19-6-9-24(35-2)25(15-19)36-3/h4-9,13,15-16H,10-12,14,17-18H2,1-3H3
• InChIKey: STGMHLDHITWNRX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 3988283) is 3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is STGMHLDHITWNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O6/c1-34-14-12-31(27(33)20-7-8-22(28)23(29)16-20)18-26(32)30(17-21-5-4-13-37-21)11-10-19-6-9-24(35-2)25(15-19)36-3/h4-9,13,15-16H,10-12,14,17-18H2,1-3H3.

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

3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 549.45 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 3988283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).