N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

C27H28Cl3N3O2 — CID 17319465

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1Cl
InChIInChI=1S/C27H28Cl3N3O2/c1-18-24(28)19(2)26(30)27(25(18)29)35-17-23(34)31-21-8-10-22(11-9-21)33-14-12-32(13-15-33)16-20-6-4-3-5-7-20/h3-11H,12-17H2,1-2H3,(H,31,34)
InChIKeyJETBPGAQEPEHFJ-UHFFFAOYSA-N
MW532.90 g/mol
LogP6.60
Rot. Bonds7

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17319465) has the molecular formula C27H28Cl3N3O2 and a molecular weight of 532.90 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
PubChem CID17319465
Molecular FormulaC27H28Cl3N3O2
Molecular Weight532.90 g/mol
Exact Mass531.12
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1Cl
InChIInChI=1S/C27H28Cl3N3O2/c1-18-24(28)19(2)26(30)27(25(18)29)35-17-23(34)31-21-8-10-22(11-9-21)33-14-12-32(13-15-33)16-20-6-4-3-5-7-20/h3-11H,12-17H2,1-2H3,(H,31,34)
InChIKeyJETBPGAQEPEHFJ-UHFFFAOYSA-N
XLogP6.60
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 56.60
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-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 16611504
N-[4-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 17117574
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
CID 18289327
N-(4-acetamidophenyl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 4899815
2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 17111924
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 46508954
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425538
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476514
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 30499440

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (CID 17319465) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1Cl.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The InChIKey is JETBPGAQEPEHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O2/c1-18-24(28)19(2)26(30)27(25(18)29)35-17-23(34)31-21-8-10-22(11-9-21)33-14-12-32(13-15-33)16-20-6-4-3-5-7-20/h3-11H,12-17H2,1-2H3,(H,31,34).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 532.90 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17319465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).