4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C29H35ClN2O5 — CID 5024195

About 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 5024195) has the molecular formula C29H35ClN2O5 and a molecular weight of 527.06 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 5024195
• Molecular Formula: C29H35ClN2O5
• Molecular Weight: 527.06 g/mol
• Exact Mass: 526.22
• IUPAC Name: 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CC(C)C)C(=O)c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C29H35ClN2O5/c1-20(2)17-32(29(34)23-8-10-24(30)11-9-23)19-28(33)31(18-25-12-6-21(3)37-25)15-14-22-7-13-26(35-4)27(16-22)36-5/h6-13,16,20H,14-15,17-19H2,1-5H3
• InChIKey: UXRGECXLIUNXBJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.06
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 5024195) is 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CC(C)C)C(=O)c2ccc(Cl)cc2)cc1OC.

What is the InChIKey of 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The InChIKey is UXRGECXLIUNXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O5/c1-20(2)17-32(29(34)23-8-10-24(30)11-9-23)19-28(33)31(18-25-12-6-21(3)37-25)15-14-22-7-13-26(35-4)27(16-22)36-5/h6-13,16,20H,14-15,17-19H2,1-5H3.

What are the key properties of 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 527.06 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 5024195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).