1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone

C17H26N2O2 — CID 63911813

IUPAC1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CN1C(C)CNCC1C
InChIInChI=1S/C17H26N2O2/c1-5-21-17-7-6-15(14(4)20)8-16(17)11-19-12(2)9-18-10-13(19)3/h6-8,12-13,18H,5,9-11H2,1-4H3
InChIKeyYPKXSKKPVJITIW-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.47
Rot. Bonds5

About 1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone

1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone (PubChem CID 63911813) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone
PubChem CID63911813
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CN1C(C)CNCC1C
InChIInChI=1S/C17H26N2O2/c1-5-21-17-7-6-15(14(4)20)8-16(17)11-19-12(2)9-18-10-13(19)3/h6-8,12-13,18H,5,9-11H2,1-4H3
InChIKeyYPKXSKKPVJITIW-UHFFFAOYSA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[azetidin-3-yl(ethyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 66182584
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
1-[4-methoxy-3-[(2-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 62673685
1-[3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 83136835
3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2998699
1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride
CID 119927271
1-[4-ethoxy-3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119927768
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903837
methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 112821890
1-[4-ethoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethanone
CID 60724560
1-[3-[(2,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 64980172
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile
CID 114651431

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone (CID 63911813) is 1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CN1C(C)CNCC1C.
What is the InChIKey of 1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone?
The InChIKey is YPKXSKKPVJITIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-21-17-7-6-15(14(4)20)8-16(17)11-19-12(2)9-18-10-13(19)3/h6-8,12-13,18H,5,9-11H2,1-4H3.
What are the key properties of 1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone?
1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone has a molecular weight of 290.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 63911813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).