3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide

C28H33BrN2O5 — CID 4303775

About 3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide

3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide (PubChem CID 4303775) has the molecular formula C28H33BrN2O5 and a molecular weight of 557.49 g/mol. Its IUPAC name is 3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide
• PubChem CID: 4303775
• Molecular Formula: C28H33BrN2O5
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.16
• IUPAC Name: 3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C28H33BrN2O5/c1-5-20(2)31(28(33)22-8-6-9-23(29)17-22)19-27(32)30(18-24-10-7-15-36-24)14-13-21-11-12-25(34-3)26(16-21)35-4/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3
• InChIKey: HXSQVJKCANFXJK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide (CID 4303775) is 3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for 3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)c1cccc(Br)c1.

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

The InChIKey is HXSQVJKCANFXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O5/c1-5-20(2)31(28(33)22-8-6-9-23(29)17-22)19-27(32)30(18-24-10-7-15-36-24)14-13-21-11-12-25(34-3)26(16-21)35-4/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3.

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

3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 557.49 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4303775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).