3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one

C24H29ClN2O3 — CID 108535996

IUPAC3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(OCC(=O)N2CCN(C(=O)CCc3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C24H29ClN2O3/c1-17-4-5-18(2)24(19(17)3)30-16-23(29)27-14-12-26(13-15-27)22(28)11-8-20-6-9-21(25)10-7-20/h4-7,9-10H,8,11-16H2,1-3H3
InChIKeyXGHRJXKLJRQQQB-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.95
Rot. Bonds6

About 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one

3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 108535996) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
PubChem CID108535996
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(OCC(=O)N2CCN(C(=O)CCc3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C24H29ClN2O3/c1-17-4-5-18(2)24(19(17)3)30-16-23(29)27-14-12-26(13-15-27)22(28)11-8-20-6-9-21(25)10-7-20/h4-7,9-10H,8,11-16H2,1-3H3
InChIKeyXGHRJXKLJRQQQB-UHFFFAOYSA-N
XLogP3.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108565232
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108535966
4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 108569833
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108536017
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108534589
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22263882
1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546546
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108533513
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569040

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one (CID 108535996) is 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one is Cc1ccc(C)c(OCC(=O)N2CCN(C(=O)CCc3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is XGHRJXKLJRQQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-17-4-5-18(2)24(19(17)3)30-16-23(29)27-14-12-26(13-15-27)22(28)11-8-20-6-9-21(25)10-7-20/h4-7,9-10H,8,11-16H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 428.96 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108535996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).