3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

C23H28N2O — CID 1320699

IUPAC3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O/c1-23(2,3)20-12-9-19(10-13-20)11-14-22(26)25-17-15-24(16-18-25)21-7-5-4-6-8-21/h4-14H,15-18H2,1-3H3
InChIKeyDMVSXOXLYSQGPG-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.35
Rot. Bonds3

About 3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 1320699) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID1320699
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O/c1-23(2,3)20-12-9-19(10-13-20)11-14-22(26)25-17-15-24(16-18-25)21-7-5-4-6-8-21/h4-14H,15-18H2,1-3H3
InChIKeyDMVSXOXLYSQGPG-UHFFFAOYSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.35
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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Related Compounds

(E)-3-(4-tert-butylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1294041
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
3-(4-tert-butylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 3260557
(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 8713575
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
1-[(Z)-3-(4-tert-butylphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 2176419
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
CID 6083293
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (CID 1320699) is 3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is CC(C)(C)c1ccc(C=CC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is DMVSXOXLYSQGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-23(2,3)20-12-9-19(10-13-20)11-14-22(26)25-17-15-24(16-18-25)21-7-5-4-6-8-21/h4-14H,15-18H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 348.49 g/mol, XLogP of 4.35, 3 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-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 1320699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).