1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone

C20H23Cl2N3O2 — CID 50896111

IUPAC1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCN(c3c(N)cccc3Cl)CC2)cc(C)c1Cl
InChIInChI=1S/C20H23Cl2N3O2/c1-13-10-15(11-14(2)19(13)22)27-12-18(26)24-6-8-25(9-7-24)20-16(21)4-3-5-17(20)23/h3-5,10-11H,6-9,12,23H2,1-2H3
InChIKeyORRJLCKATJPKMB-UHFFFAOYSA-N
MW408.33 g/mol
LogP3.92
Rot. Bonds4

About 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone

1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone (PubChem CID 50896111) has the molecular formula C20H23Cl2N3O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
PubChem CID50896111
Molecular FormulaC20H23Cl2N3O2
Molecular Weight408.33 g/mol
Exact Mass407.12
IUPAC Name1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCN(c3c(N)cccc3Cl)CC2)cc(C)c1Cl
InChIInChI=1S/C20H23Cl2N3O2/c1-13-10-15(11-14(2)19(13)22)27-12-18(26)24-6-8-25(9-7-24)20-16(21)4-3-5-17(20)23/h3-5,10-11H,6-9,12,23H2,1-2H3
InChIKeyORRJLCKATJPKMB-UHFFFAOYSA-N
XLogP3.92
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 50896124
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 50896062
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 54852926
[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 50880133
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545625
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone (CID 50896111) is 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone is Cc1cc(OCC(=O)N2CCN(c3c(N)cccc3Cl)CC2)cc(C)c1Cl.
What is the InChIKey of 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The InChIKey is ORRJLCKATJPKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-13-10-15(11-14(2)19(13)22)27-12-18(26)24-6-8-25(9-7-24)20-16(21)4-3-5-17(20)23/h3-5,10-11H,6-9,12,23H2,1-2H3.
What are the key properties of 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone has a molecular weight of 408.33 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 50896111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).