1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone

C21H26N2O4 — CID 1112838

IUPAC1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(CN2CCN(C(=O)COc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C21H26N2O4/c1-25-19-9-8-17(20(14-19)26-2)15-22-10-12-23(13-11-22)21(24)16-27-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyHBUICVUPDDICTJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.43
Rot. Bonds7

About 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 1112838) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID1112838
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(CN2CCN(C(=O)COc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C21H26N2O4/c1-25-19-9-8-17(20(14-19)26-2)15-22-10-12-23(13-11-22)21(24)16-27-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyHBUICVUPDDICTJ-UHFFFAOYSA-N
XLogP2.43
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone (CID 1112838) is 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone is COc1ccc(CN2CCN(C(=O)COc3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is HBUICVUPDDICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-25-19-9-8-17(20(14-19)26-2)15-22-10-12-23(13-11-22)21(24)16-27-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 370.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 1112838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).