1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one

C21H26N2O3 — CID 4039169

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)Oc3ccccc3C)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-16-6-4-5-7-20(16)26-17(2)21(24)23-14-12-22(13-15-23)18-8-10-19(25-3)11-9-18/h4-11,17H,12-15H2,1-3H3
InChIKeyPTKRBHMFXBWPDE-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.12
Rot. Bonds5

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one (PubChem CID 4039169) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
PubChem CID4039169
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)Oc3ccccc3C)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-16-6-4-5-7-20(16)26-17(2)21(24)23-14-12-22(13-15-23)18-8-10-19(25-3)11-9-18/h4-11,17H,12-15H2,1-3H3
InChIKeyPTKRBHMFXBWPDE-UHFFFAOYSA-N
XLogP3.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 92646949
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558
(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 7428494
2-(3,5-dimethoxyphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17395855
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 55918183
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 1254913
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7375104
2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 2976964
(2S)-2-(4-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 41479279
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one (CID 4039169) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one is COc1ccc(N2CCN(C(=O)C(C)Oc3ccccc3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one?
The InChIKey is PTKRBHMFXBWPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-6-4-5-7-20(16)26-17(2)21(24)23-14-12-22(13-15-23)18-8-10-19(25-3)11-9-18/h4-11,17H,12-15H2,1-3H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 4039169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).