1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one

C29H40N2O3 — CID 24537911

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C29H40N2O3/c1-20(32)22-9-11-23(12-10-22)30-14-16-31(17-15-30)26(33)13-8-21-18-24(28(2,3)4)27(34)25(19-21)29(5,6)7/h9-12,18-19,34H,8,13-17H2,1-7H3
InChIKeyPCIKAFZKPWBQTB-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.47
Rot. Bonds5

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one

1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one (PubChem CID 24537911) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
PubChem CID24537911
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C29H40N2O3/c1-20(32)22-9-11-23(12-10-22)30-14-16-31(17-15-30)26(33)13-8-21-18-24(28(2,3)4)27(34)25(19-21)29(5,6)7/h9-12,18-19,34H,8,13-17H2,1-7H3
InChIKeyPCIKAFZKPWBQTB-UHFFFAOYSA-N
XLogP5.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one with MolForge

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Related Compounds

4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid
CID 13135962
1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6983375
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 2620881
3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one
CID 147622228
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
3-(4-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027275
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one
CID 41247508
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
(2-morpholin-4-yl-2-oxoethyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 7690254
2-[2-ethyl-4-[3-oxo-3-[4-[4-(2,2,2-trifluoroacetyl)phenyl]piperazin-1-yl]propyl]phenyl]acetamide
CID 173094894
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one (CID 24537911) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one is CC(=O)c1ccc(N2CCN(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The InChIKey is PCIKAFZKPWBQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-20(32)22-9-11-23(12-10-22)30-14-16-31(17-15-30)26(33)13-8-21-18-24(28(2,3)4)27(34)25(19-21)29(5,6)7/h9-12,18-19,34H,8,13-17H2,1-7H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one has a molecular weight of 464.65 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 24537911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).