1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone

C36H52ClN3O — CID 142219691

About 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone

1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone (PubChem CID 142219691) has the molecular formula C36H52ClN3O and a molecular weight of 578.29 g/mol. Its IUPAC name is 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone
• PubChem CID: 142219691
• Molecular Formula: C36H52ClN3O
• Molecular Weight: 578.29 g/mol
• Exact Mass: 577.38
• IUPAC Name: 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone
• SMILES: CCC/C=C(\C)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(CC)cc3)CC2CCCC)CC1
• InChI: InChI=1S/C36H52ClN3O/c1-5-8-10-28(4)38-22-20-30(21-23-38)26-35(41)40-25-24-39(27-34(40)11-9-6-2)36(32-16-18-33(37)19-17-32)31-14-12-29(7-3)13-15-31/h10,12-19,30,34,36H,5-9,11,20-27H2,1-4H3/b28-10+
• InChIKey: OEKUQTXFLSPWKF-ORBVJSQLSA-N
• XLogP: 8.50
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.29
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone?

The IUPAC name of 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone (CID 142219691) is 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone.

What is the SMILES notation for 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone?

The canonical SMILES for 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone is CCC/C=C(\C)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(CC)cc3)CC2CCCC)CC1.

What is the InChIKey of 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone?

The InChIKey is OEKUQTXFLSPWKF-ORBVJSQLSA-N. The full InChI is InChI=1S/C36H52ClN3O/c1-5-8-10-28(4)38-22-20-30(21-23-38)26-35(41)40-25-24-39(27-34(40)11-9-6-2)36(32-16-18-33(37)19-17-32)31-14-12-29(7-3)13-15-31/h10,12-19,30,34,36H,5-9,11,20-27H2,1-4H3/b28-10+.

What are the key properties of 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone?

1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone has a molecular weight of 578.29 g/mol, XLogP of 8.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-butyl-4-[(4-chlorophenyl)-(4-ethylphenyl)methyl]piperazin-1-yl]-2-[1-[(E)-hex-2-en-2-yl]piperidin-4-yl]ethanone is sourced from PubChem (CID 142219691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).