3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one

C29H42N2O2 — CID 2620881

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c1C
InChIInChI=1S/C29H42N2O2/c1-20-10-9-11-25(21(20)2)30-14-16-31(17-15-30)26(32)13-12-22-18-23(28(3,4)5)27(33)24(19-22)29(6,7)8/h9-11,18-19,33H,12-17H2,1-8H3
InChIKeyDCDXZKATVFZHPB-UHFFFAOYSA-N
MW450.67 g/mol
LogP5.89
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 2620881) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
PubChem CID2620881
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c1C
InChIInChI=1S/C29H42N2O2/c1-20-10-9-11-25(21(20)2)30-14-16-31(17-15-30)26(32)13-12-22-18-23(28(3,4)5)27(33)24(19-22)29(6,7)8/h9-11,18-19,33H,12-17H2,1-8H3
InChIKeyDCDXZKATVFZHPB-UHFFFAOYSA-N
XLogP5.89
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(3,5-dimethoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 40708471
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4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid
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1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
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CID 109004217
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
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1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one (CID 2620881) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c1C.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is DCDXZKATVFZHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-20-10-9-11-25(21(20)2)30-14-16-31(17-15-30)26(32)13-12-22-18-23(28(3,4)5)27(33)24(19-22)29(6,7)8/h9-11,18-19,33H,12-17H2,1-8H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 450.67 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 2620881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).