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

C23H27Cl2N3O3 — CID 17111731

IUPACN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2Cl)CC1
InChIInChI=1S/C23H27Cl2N3O3/c1-3-4-23(30)28-11-9-27(10-12-28)20-7-6-18(14-19(20)25)26-22(29)15-31-21-8-5-17(24)13-16(21)2/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,26,29)
InChIKeyWMNZVEKPWQWPKI-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.77
Rot. Bonds7

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

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide (PubChem CID 17111731) has the molecular formula C23H27Cl2N3O3 and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
PubChem CID17111731
Molecular FormulaC23H27Cl2N3O3
Molecular Weight464.39 g/mol
Exact Mass463.14
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2Cl)CC1
InChIInChI=1S/C23H27Cl2N3O3/c1-3-4-23(30)28-11-9-27(10-12-28)20-7-6-18(14-19(20)25)26-22(29)15-31-21-8-5-17(24)13-16(21)2/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,26,29)
InChIKeyWMNZVEKPWQWPKI-UHFFFAOYSA-N
XLogP4.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.77
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-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4021519
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17111736
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-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17092278
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4262166
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 17092284
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 2944567
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-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 17092281
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 3287897

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide (CID 17111731) is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide is CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide?
The InChIKey is WMNZVEKPWQWPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3/c1-3-4-23(30)28-11-9-27(10-12-28)20-7-6-18(14-19(20)25)26-22(29)15-31-21-8-5-17(24)13-16(21)2/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,26,29).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide?
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide has a molecular weight of 464.39 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide is sourced from PubChem (CID 17111731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).