4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)benzamide

C32H40ClN3O5 — CID 3938654

About 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)benzamide

4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 3938654) has the molecular formula C32H40ClN3O5 and a molecular weight of 582.14 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-piperidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)benzamide
• PubChem CID: 3938654
• Molecular Formula: C32H40ClN3O5
• Molecular Weight: 582.14 g/mol
• Exact Mass: 581.27
• IUPAC Name: 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)benzamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCCCC2)C(=O)c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C32H40ClN3O5/c1-24-7-13-28(41-24)22-35(18-15-25-8-14-29(39-2)30(21-25)40-3)31(37)23-36(20-19-34-16-5-4-6-17-34)32(38)26-9-11-27(33)12-10-26/h7-14,21H,4-6,15-20,22-23H2,1-3H3
• InChIKey: PVQUOMAJGBJYIP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 75.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.14
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-piperidin-1-ylethyl)benzamide?

The IUPAC name of 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)benzamide (CID 3938654) is 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)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-piperidin-1-ylethyl)benzamide?

The canonical SMILES for 4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)benzamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCCCC2)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-piperidin-1-ylethyl)benzamide?

The InChIKey is PVQUOMAJGBJYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O5/c1-24-7-13-28(41-24)22-35(18-15-25-8-14-29(39-2)30(21-25)40-3)31(37)23-36(20-19-34-16-5-4-6-17-34)32(38)26-9-11-27(33)12-10-26/h7-14,21H,4-6,15-20,22-23H2,1-3H3.

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-piperidin-1-ylethyl)benzamide?

4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 582.14 g/mol, XLogP of 5.46, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 3938654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).