4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

C34H42ClN3O4 — CID 69242418

About 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (PubChem CID 69242418) has the molecular formula C34H42ClN3O4 and a molecular weight of 592.18 g/mol. Its IUPAC name is 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
• PubChem CID: 69242418
• Molecular Formula: C34H42ClN3O4
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.29
• IUPAC Name: 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
• SMILES: COc1ccc(CNC(=O)c2ccc(CN(C(=O)C(C)(C)C)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1OC
• InChI: InChI=1S/C34H42ClN3O4/c1-34(2,3)33(40)38(29-16-18-37(19-17-29)22-24-8-13-28(35)14-9-24)23-25-6-11-27(12-7-25)32(39)36-21-26-10-15-30(41-4)31(20-26)42-5/h6-15,20,29H,16-19,21-23H2,1-5H3,(H,36,39)
• InChIKey: QEZIUKOACSOZNX-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?

The IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (CID 69242418) is 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.

What is the SMILES notation for 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?

The canonical SMILES for 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(CN(C(=O)C(C)(C)C)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1OC.

What is the InChIKey of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?

The InChIKey is QEZIUKOACSOZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O4/c1-34(2,3)33(40)38(29-16-18-37(19-17-29)22-24-8-13-28(35)14-9-24)23-25-6-11-27(12-7-25)32(39)36-21-26-10-15-30(41-4)31(20-26)42-5/h6-15,20,29H,16-19,21-23H2,1-5H3,(H,36,39).

What are the key properties of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?

4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide has a molecular weight of 592.18 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 69242418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).