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

C24H28Cl2N2O4 — CID 3559203

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)cc(C)c1Cl
InChIInChI=1S/C24H28Cl2N2O4/c1-15-9-19(10-16(2)23(15)25)31-13-21(29)27-5-7-28(8-6-27)22(30)14-32-20-11-17(3)24(26)18(4)12-20/h9-12H,5-8,13-14H2,1-4H3
InChIKeyAQLKVTISPGSZQU-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.36
Rot. Bonds6

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

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone (PubChem CID 3559203) has the molecular formula C24H28Cl2N2O4 and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
PubChem CID3559203
Molecular FormulaC24H28Cl2N2O4
Molecular Weight479.40 g/mol
Exact Mass478.14
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)cc(C)c1Cl
InChIInChI=1S/C24H28Cl2N2O4/c1-15-9-19(10-16(2)23(15)25)31-13-21(29)27-5-7-28(8-6-27)22(30)14-32-20-11-17(3)24(26)18(4)12-20/h9-12H,5-8,13-14H2,1-4H3
InChIKeyAQLKVTISPGSZQU-UHFFFAOYSA-N
XLogP4.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

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
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 54852926
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 108533479
tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532841
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 108535698
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545625

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone (CID 3559203) is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone is Cc1cc(OCC(=O)N2CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone?
The InChIKey is AQLKVTISPGSZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O4/c1-15-9-19(10-16(2)23(15)25)31-13-21(29)27-5-7-28(8-6-27)22(30)14-32-20-11-17(3)24(26)18(4)12-20/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone?
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone has a molecular weight of 479.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3559203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).