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

C28H36ClN3O3 — CID 2944567

IUPACN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2Cl)CC1
InChIInChI=1S/C28H36ClN3O3/c1-2-6-28(34)32-17-15-31(16-18-32)26-14-11-23(19-25(26)29)30-27(33)20-35-24-12-9-22(10-13-24)21-7-4-3-5-8-21/h9-14,19,21H,2-8,15-18,20H2,1H3,(H,30,33)
InChIKeyQCPQJRHAFYBFPS-UHFFFAOYSA-N
MW498.07 g/mol
LogP5.85
Rot. Bonds8

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

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide (PubChem CID 2944567) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide
PubChem CID2944567
Molecular FormulaC28H36ClN3O3
Molecular Weight498.07 g/mol
Exact Mass497.24
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2Cl)CC1
InChIInChI=1S/C28H36ClN3O3/c1-2-6-28(34)32-17-15-31(16-18-32)26-14-11-23(19-25(26)29)30-27(33)20-35-24-12-9-22(10-13-24)21-7-4-3-5-8-21/h9-14,19,21H,2-8,15-18,20H2,1H3,(H,30,33)
InChIKeyQCPQJRHAFYBFPS-UHFFFAOYSA-N
XLogP5.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 55.85
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-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 28677426
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17111731
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
2-(4-cyclohexylphenoxy)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 17111782
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 17092284
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17111736
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 17092281
2-(4-cyclohexylphenoxy)-N-naphthalen-2-ylacetamide
CID 21234083
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 3944463
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)acetamide
CID 17092273
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302
2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide
CID 19629925

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide (CID 2944567) is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide is CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide?
The InChIKey is QCPQJRHAFYBFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-2-6-28(34)32-17-15-31(16-18-32)26-14-11-23(19-25(26)29)30-27(33)20-35-24-12-9-22(10-13-24)21-7-4-3-5-8-21/h9-14,19,21H,2-8,15-18,20H2,1H3,(H,30,33).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide?
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide has a molecular weight of 498.07 g/mol, XLogP of 5.85, 8 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-cyclohexylphenoxy)acetamide is sourced from PubChem (CID 2944567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).