2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone

C20H25N3O2 — CID 17013748

IUPAC2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(CCc3ccncc3)CC2)c1
InChIInChI=1S/C20H25N3O2/c1-17-3-2-4-19(15-17)25-16-20(24)23-13-11-22(12-14-23)10-7-18-5-8-21-9-6-18/h2-6,8-9,15H,7,10-14,16H2,1H3
InChIKeyHEVUYDUUTAAEFX-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.16
Rot. Bonds6

About 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone (PubChem CID 17013748) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
PubChem CID17013748
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(CCc3ccncc3)CC2)c1
InChIInChI=1S/C20H25N3O2/c1-17-3-2-4-19(15-17)25-16-20(24)23-13-11-22(12-14-23)10-7-18-5-8-21-9-6-18/h2-6,8-9,15H,7,10-14,16H2,1H3
InChIKeyHEVUYDUUTAAEFX-UHFFFAOYSA-N
XLogP2.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(3-chlorophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984584
2-(3-methylphenoxy)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 1360908
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
2-(4-chlorophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984309
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 704351
2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984340
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 2881898
2-[4-(2-methyltetrazol-5-yl)phenoxy]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 71705465
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone (CID 17013748) is 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(CCc3ccncc3)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is HEVUYDUUTAAEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-17-3-2-4-19(15-17)25-16-20(24)23-13-11-22(12-14-23)10-7-18-5-8-21-9-6-18/h2-6,8-9,15H,7,10-14,16H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17013748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).