N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide

C22H24Cl3N3O3 — CID 4262166

IUPACN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2Cl)CC1
InChIInChI=1S/C22H24Cl3N3O3/c1-14(2)22(30)28-9-7-27(8-10-28)19-5-4-16(12-17(19)24)26-21(29)13-31-20-6-3-15(23)11-18(20)25/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,26,29)
InChIKeyAJTOHFXITWKOHN-UHFFFAOYSA-N
MW484.81 g/mol
LogP4.97
Rot. Bonds6

About N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide

N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 4262166) has the molecular formula C22H24Cl3N3O3 and a molecular weight of 484.81 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide
PubChem CID4262166
Molecular FormulaC22H24Cl3N3O3
Molecular Weight484.81 g/mol
Exact Mass483.09
IUPAC NameN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2Cl)CC1
InChIInChI=1S/C22H24Cl3N3O3/c1-14(2)22(30)28-9-7-27(8-10-28)19-5-4-16(12-17(19)24)26-21(29)13-31-20-6-3-15(23)11-18(20)25/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,26,29)
InChIKeyAJTOHFXITWKOHN-UHFFFAOYSA-N
XLogP4.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.81
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 1397453
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4021519
2-(2,4-dichlorophenoxy)-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 7498754
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17111731
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 979626
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4010139
2-(4-chloro-3,5-dimethylphenoxy)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 17066165
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4571381
2-(2,4-dichlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 723348
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 17066174
N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 1039828
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3933059

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide?
The IUPAC name of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide (CID 4262166) is N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide is CC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide?
The InChIKey is AJTOHFXITWKOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3N3O3/c1-14(2)22(30)28-9-7-27(8-10-28)19-5-4-16(12-17(19)24)26-21(29)13-31-20-6-3-15(23)11-18(20)25/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,26,29).
What are the key properties of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide?
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 484.81 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 4262166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).