1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C36H53N3O2 — CID 67752166

About 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 67752166) has the molecular formula C36H53N3O2 and a molecular weight of 559.84 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• PubChem CID: 67752166
• Molecular Formula: C36H53N3O2
• Molecular Weight: 559.84 g/mol
• Exact Mass: 559.41
• IUPAC Name: 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• SMILES: Cc1ccc([C@@]2(CCN3CCN(C4CCCCC4)CC3)CCCN(C(=O)Cc3cccc(OC(C)C)c3)C2)cc1C
• InChI: InChI=1S/C36H53N3O2/c1-28(2)41-34-13-8-10-31(25-34)26-35(40)39-18-9-16-36(27-39,32-15-14-29(3)30(4)24-32)17-19-37-20-22-38(23-21-37)33-11-6-5-7-12-33/h8,10,13-15,24-25,28,33H,5-7,9,11-12,16-23,26-27H2,1-4H3/t36-/m1/s1
• InChIKey: ADGWXCYJNAURGG-PSXMRANNSA-N
• XLogP: 6.53
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.84
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The IUPAC name of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 67752166) is 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

What is the SMILES notation for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The canonical SMILES for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is Cc1ccc([C@@]2(CCN3CCN(C4CCCCC4)CC3)CCCN(C(=O)Cc3cccc(OC(C)C)c3)C2)cc1C.

What is the InChIKey of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The InChIKey is ADGWXCYJNAURGG-PSXMRANNSA-N. The full InChI is InChI=1S/C36H53N3O2/c1-28(2)41-34-13-8-10-31(25-34)26-35(40)39-18-9-16-36(27-39,32-15-14-29(3)30(4)24-32)17-19-37-20-22-38(23-21-37)33-11-6-5-7-12-33/h8,10,13-15,24-25,28,33H,5-7,9,11-12,16-23,26-27H2,1-4H3/t36-/m1/s1.

What are the key properties of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 559.84 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 67752166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).