3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C32H42N2O2 — CID 4517918

About 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 4517918) has the molecular formula C32H42N2O2 and a molecular weight of 486.70 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 4517918
• Molecular Formula: C32H42N2O2
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.32
• IUPAC Name: 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: CC1CN(C(=O)C=Cc2ccc(C(C)(C)C)cc2)C(C)CN1C(=O)C=Cc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H42N2O2/c1-23-21-34(30(36)20-14-26-11-17-28(18-12-26)32(6,7)8)24(2)22-33(23)29(35)19-13-25-9-15-27(16-10-25)31(3,4)5/h9-20,23-24H,21-22H2,1-8H3
• InChIKey: UGUJLNWDWNWXNY-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.70
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 4517918) is 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is CC1CN(C(=O)C=Cc2ccc(C(C)(C)C)cc2)C(C)CN1C(=O)C=Cc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is UGUJLNWDWNWXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O2/c1-23-21-34(30(36)20-14-26-11-17-28(18-12-26)32(6,7)8)24(2)22-33(23)29(35)19-13-25-9-15-27(16-10-25)31(3,4)5/h9-20,23-24H,21-22H2,1-8H3.

What are the key properties of 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 486.70 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 4517918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).