2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide

C22H28ClN3O2 — CID 21216589

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-4-25-9-11-26(12-10-25)19-7-5-18(6-8-19)24-21(27)15-28-20-13-16(2)22(23)17(3)14-20/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,24,27)
InChIKeyOISVSZUZRGZKFD-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.12
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide (PubChem CID 21216589) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
PubChem CID21216589
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-4-25-9-11-26(12-10-25)19-7-5-18(6-8-19)24-21(27)15-28-20-13-16(2)22(23)17(3)14-20/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,24,27)
InChIKeyOISVSZUZRGZKFD-UHFFFAOYSA-N
XLogP4.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.12
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-3-methylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3793985
2-(3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 2950672
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1245566
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 6461848
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-phenoxyphenoxy)acetamide
CID 26052735
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-sulfamoylphenoxy)acetamide
CID 146088437
2-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 17092069
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-chloro-4-piperidin-1-ylphenyl)acetamide
CID 1048171
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 16625588

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide (CID 21216589) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide is CCN1CCN(c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)CC1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is OISVSZUZRGZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-4-25-9-11-26(12-10-25)19-7-5-18(6-8-19)24-21(27)15-28-20-13-16(2)22(23)17(3)14-20/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,24,27).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 401.94 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 21216589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).