1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one

C24H29ClN2O3 — CID 108569040

IUPAC1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one
SMILESCc1cccc(C)c1OCCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN2O3/c1-18-5-3-6-19(2)24(18)30-16-4-7-22(28)26-12-14-27(15-13-26)23(29)17-20-8-10-21(25)11-9-20/h3,5-6,8-11H,4,7,12-17H2,1-2H3
InChIKeySSMUKYZAWALSQE-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.03
Rot. Bonds7

About 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one

1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one (PubChem CID 108569040) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one
PubChem CID108569040
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one
SMILESCc1cccc(C)c1OCCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN2O3/c1-18-5-3-6-19(2)24(18)30-16-4-7-22(28)26-12-14-27(15-13-26)23(29)17-20-8-10-21(25)11-9-20/h3,5-6,8-11H,4,7,12-17H2,1-2H3
InChIKeySSMUKYZAWALSQE-UHFFFAOYSA-N
XLogP4.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-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

1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536173
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119720775
4-(2,6-dimethylphenoxy)-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]butanamide
CID 108553492
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108536306
4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108534592
4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546929
4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755393
2,2-dichloro-N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 108565365
1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one
CID 108750231
2-chloro-N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 108550822

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one (CID 108569040) is 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one is Cc1cccc(C)c1OCCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one?
The InChIKey is SSMUKYZAWALSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-18-5-3-6-19(2)24(18)30-16-4-7-22(28)26-12-14-27(15-13-26)23(29)17-20-8-10-21(25)11-9-20/h3,5-6,8-11H,4,7,12-17H2,1-2H3.
What are the key properties of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one?
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one has a molecular weight of 428.96 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one is sourced from PubChem (CID 108569040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).