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

IUPAC3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESCC1CN(C(=O)C=Cc2ccc(C(C)(C)C)cc2)C(C)CN1C(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=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
InChIKeyUGUJLNWDWNWXNY-UHFFFAOYSA-N
MW486.70 g/mol
LogP6.46
Rot. Bonds4

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 Name3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID4517918
Molecular FormulaC32H42N2O2
Molecular Weight486.70 g/mol
Exact Mass486.32
IUPAC Name3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESCC1CN(C(=O)C=Cc2ccc(C(C)(C)C)cc2)C(C)CN1C(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=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
InChIKeyUGUJLNWDWNWXNY-UHFFFAOYSA-N
XLogP6.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).