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

C28H33ClN2O6 — CID 5238005

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

3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 5238005) has the molecular formula C28H33ClN2O6 and a molecular weight of 529.03 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 5238005
• Molecular Formula: C28H33ClN2O6
• Molecular Weight: 529.03 g/mol
• Exact Mass: 528.20
• IUPAC Name: 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C28H33ClN2O6/c1-34-15-6-13-31(28(33)22-7-4-8-23(29)18-22)20-27(32)30(19-24-9-5-16-37-24)14-12-21-10-11-25(35-2)26(17-21)36-3/h4-5,7-11,16-18H,6,12-15,19-20H2,1-3H3
• InChIKey: HIMANRGTZQUCSP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.03
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
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 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 5238005) is 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)c1cccc(Cl)c1.

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

The InChIKey is HIMANRGTZQUCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O6/c1-34-15-6-13-31(28(33)22-7-4-8-23(29)18-22)20-27(32)30(19-24-9-5-16-37-24)14-12-21-10-11-25(35-2)26(17-21)36-3/h4-5,7-11,16-18H,6,12-15,19-20H2,1-3H3.

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

3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 529.03 g/mol, XLogP of 4.70, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 5238005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).