1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone

C21H26N2O3 — CID 110638206

IUPAC1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1cccc(OCCN2CCN(C(=O)COc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O3/c1-18-6-5-9-20(16-18)25-15-14-22-10-12-23(13-11-22)21(24)17-26-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3
InChIKeyBMEKMIUTNDSGER-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.60
Rot. Bonds7

About 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 110638206) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID110638206
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1cccc(OCCN2CCN(C(=O)COc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O3/c1-18-6-5-9-20(16-18)25-15-14-22-10-12-23(13-11-22)21(24)17-26-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3
InChIKeyBMEKMIUTNDSGER-UHFFFAOYSA-N
XLogP2.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

2-(3-methylphenoxy)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 1360908
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 4739992
2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 17013748
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
3-(3-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 110409956
2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 2881898

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone (CID 110638206) is 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone is Cc1cccc(OCCN2CCN(C(=O)COc3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is BMEKMIUTNDSGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-18-6-5-9-20(16-18)25-15-14-22-10-12-23(13-11-22)21(24)17-26-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3.
What are the key properties of 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 354.45 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 110638206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).