2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C25H32ClN3O3 — CID 27850757

IUPAC2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C25H32ClN3O3/c1-18-6-4-7-19(2)25(18)27-23(30)17-28-11-13-29(14-12-28)24(31)8-5-15-32-22-10-9-21(26)16-20(22)3/h4,6-7,9-10,16H,5,8,11-15,17H2,1-3H3,(H,27,30)
InChIKeyLZYJRDQEIMHSGG-UHFFFAOYSA-N
MW458.00 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 27850757) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID27850757
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C25H32ClN3O3/c1-18-6-4-7-19(2)25(18)27-23(30)17-28-11-13-29(14-12-28)24(31)8-5-15-32-22-10-9-21(26)16-20(22)3/h4,6-7,9-10,16H,5,8,11-15,17H2,1-3H3,(H,27,30)
InChIKeyLZYJRDQEIMHSGG-UHFFFAOYSA-N
XLogP4.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide 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

4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 2095510
2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566578
2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021527
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-chlorobenzoate
CID 55476155
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761846
2-(4-chloro-2-methylphenoxy)-N-(2,6-dimethylphenyl)acetamide
CID 803437
2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 112815732
N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 9480475
N-(2,6-dimethylphenyl)-2-[4-[2-(2-formylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 30834010
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 35520827
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 27850757) is 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is LZYJRDQEIMHSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-18-6-4-7-19(2)25(18)27-23(30)17-28-11-13-29(14-12-28)24(31)8-5-15-32-22-10-9-21(26)16-20(22)3/h4,6-7,9-10,16H,5,8,11-15,17H2,1-3H3,(H,27,30).
What are the key properties of 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 458.00 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 27850757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).