N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide

C21H23Cl2N3O3 — CID 4021519

IUPACN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2Cl)CC1
InChIInChI=1S/C21H23Cl2N3O3/c1-14-11-16(22)3-6-20(14)29-13-21(28)24-17-4-5-19(18(23)12-17)26-9-7-25(8-10-26)15(2)27/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,28)
InChIKeyAOSJVWKRWBBTKD-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.99
Rot. Bonds5

About N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide

N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide (PubChem CID 4021519) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
PubChem CID4021519
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2Cl)CC1
InChIInChI=1S/C21H23Cl2N3O3/c1-14-11-16(22)3-6-20(14)29-13-21(28)24-17-4-5-19(18(23)12-17)26-9-7-25(8-10-26)15(2)27/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,28)
InChIKeyAOSJVWKRWBBTKD-UHFFFAOYSA-N
XLogP3.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.99
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

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17111731
2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 1397453
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4571381
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 3944463
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4262166
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17111893
2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
CID 1016468
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 1090215
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17111736
2-(4-chloro-2-methylphenoxy)-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 3467178
2-chloro-4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzamide
CID 55611309
2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
CID 4203187

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide (CID 4021519) is N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide is CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide?
The InChIKey is AOSJVWKRWBBTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-14-11-16(22)3-6-20(14)29-13-21(28)24-17-4-5-19(18(23)12-17)26-9-7-25(8-10-26)15(2)27/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,28).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide?
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide has a molecular weight of 436.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide is sourced from PubChem (CID 4021519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).