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

C18H28N2O2 — CID 113075017

IUPAC1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C18H28N2O2/c1-15(2)8-9-19-10-12-20(13-11-19)18(21)14-22-17-6-4-16(3)5-7-17/h4-7,15H,8-14H2,1-3H3
InChIKeyJUPDJISNXWZZAS-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.56
Rot. Bonds6

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

1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 113075017) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID113075017
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C18H28N2O2/c1-15(2)8-9-19-10-12-20(13-11-19)18(21)14-22-17-6-4-16(3)5-7-17/h4-7,15H,8-14H2,1-3H3
InChIKeyJUPDJISNXWZZAS-UHFFFAOYSA-N
XLogP2.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
CID 47043100
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[4-[(2R)-butan-2-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 806922
1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120848140
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
3-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-N-phenylpropanamide
CID 110422037
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-(2,4-dichlorophenoxy)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075010
2,2,2-trifluoro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533453
4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108569907
2-(4-methoxyphenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075008

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 113075017) is 1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(CCC(C)C)CC2)cc1.
What is the InChIKey of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is JUPDJISNXWZZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15(2)8-9-19-10-12-20(13-11-19)18(21)14-22-17-6-4-16(3)5-7-17/h4-7,15H,8-14H2,1-3H3.
What are the key properties of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 304.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 113075017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).