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

C21H26N2O3 — CID 1112833

IUPAC1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESCOc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C21H26N2O3/c1-25-19-9-8-18(20(15-19)26-2)16-22-10-12-23(13-11-22)21(24)14-17-6-4-3-5-7-17/h3-9,15H,10-14,16H2,1-2H3
InChIKeyNMSWTVDSVSOVPS-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.59
Rot. Bonds6

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

1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 1112833) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
PubChem CID1112833
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESCOc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C21H26N2O3/c1-25-19-9-8-18(20(15-19)26-2)16-22-10-12-23(13-11-22)21(24)14-17-6-4-3-5-7-17/h3-9,15H,10-14,16H2,1-2H3
InChIKeyNMSWTVDSVSOVPS-UHFFFAOYSA-N
XLogP2.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone (CID 1112833) is 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone is COc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is NMSWTVDSVSOVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-19-9-8-18(20(15-19)26-2)16-22-10-12-23(13-11-22)21(24)14-17-6-4-3-5-7-17/h3-9,15H,10-14,16H2,1-2H3.
What are the key properties of 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 354.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 1112833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).