2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one

C21H24Cl2N2O2 — CID 132662906

IUPAC2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24Cl2N2O2/c1-3-20(27-18-7-8-19(23)15(2)13-18)21(26)25-11-9-24(10-12-25)17-6-4-5-16(22)14-17/h4-8,13-14,20H,3,9-12H2,1-2H3
InChIKeyFXUOFZNPOAKYKV-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.81
Rot. Bonds5

About 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one

2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one (PubChem CID 132662906) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
PubChem CID132662906
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24Cl2N2O2/c1-3-20(27-18-7-8-19(23)15(2)13-18)21(26)25-11-9-24(10-12-25)17-6-4-5-16(22)14-17/h4-8,13-14,20H,3,9-12H2,1-2H3
InChIKeyFXUOFZNPOAKYKV-UHFFFAOYSA-N
XLogP4.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one
CID 92686007
2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 132672152
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 30388193
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 17308649
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 38016294
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 17250166
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one (CID 132662906) is 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one is CCC(Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is FXUOFZNPOAKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c1-3-20(27-18-7-8-19(23)15(2)13-18)21(26)25-11-9-24(10-12-25)17-6-4-5-16(22)14-17/h4-8,13-14,20H,3,9-12H2,1-2H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one?
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 407.34 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 132662906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).