N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide

C21H31ClN4O2 — CID 31045343

About N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide

N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 31045343) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
• PubChem CID: 31045343
• Molecular Formula: C21H31ClN4O2
• Molecular Weight: 406.96 g/mol
• Exact Mass: 406.21
• IUPAC Name: N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
• SMILES: C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C1
• InChI: InChI=1S/C21H31ClN4O2/c1-16-11-17(2)13-26(12-16)21(28)15-25-9-7-24(8-10-25)14-20(27)23-19-5-3-18(22)4-6-19/h3-6,16-17H,7-15H2,1-2H3,(H,23,27)/t16-,17+
• InChIKey: HRSVSXIMDQJMLY-CALCHBBNSA-N
• XLogP: 2.40
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.96
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide (CID 31045343) is N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide is C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C1.

What is the InChIKey of N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide?

The InChIKey is HRSVSXIMDQJMLY-CALCHBBNSA-N. The full InChI is InChI=1S/C21H31ClN4O2/c1-16-11-17(2)13-26(12-16)21(28)15-25-9-7-24(8-10-25)14-20(27)23-19-5-3-18(22)4-6-19/h3-6,16-17H,7-15H2,1-2H3,(H,23,27)/t16-,17+.

What are the key properties of N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide?

N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 406.96 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 31045343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).