1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone

C23H28N2O4 — CID 108533513

IUPAC1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)COc3c(C)ccc(C)c3C)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-16-5-6-17(2)22(18(16)3)29-15-21(26)24-11-13-25(14-12-24)23(27)19-7-9-20(28-4)10-8-19/h5-10H,11-15H2,1-4H3
InChIKeyNCLJQLSGFUOMDR-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.98
Rot. Bonds5

About 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone

1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone (PubChem CID 108533513) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
PubChem CID108533513
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)COc3c(C)ccc(C)c3C)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-16-5-6-17(2)22(18(16)3)29-15-21(26)24-11-13-25(14-12-24)23(27)19-7-9-20(28-4)10-8-19/h5-10H,11-15H2,1-4H3
InChIKeyNCLJQLSGFUOMDR-UHFFFAOYSA-N
XLogP2.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108546801
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543854
2-(4-methoxyphenoxy)-1-[4-(4-phenylbenzoyl)piperazin-1-yl]ethanone
CID 2877986
2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543835
2-(4-methoxyphenoxy)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethanone
CID 2877882
2-(2,5-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110802481
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108534589
4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108535966
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108536017
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
3-(dimethylamino)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603348

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone (CID 108533513) is 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone is COc1ccc(C(=O)N2CCN(C(=O)COc3c(C)ccc(C)c3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The InChIKey is NCLJQLSGFUOMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-5-6-17(2)22(18(16)3)29-15-21(26)24-11-13-25(14-12-24)23(27)19-7-9-20(28-4)10-8-19/h5-10H,11-15H2,1-4H3.
What are the key properties of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone has a molecular weight of 396.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 108533513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).