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

C17H26N2O2 — CID 47043100

IUPAC1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
SMILESCC(C)CCN1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2/c1-15(2)8-9-18-10-12-19(13-11-18)17(20)14-21-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKeyAHAZIIOLKACLTH-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.26
Rot. Bonds6

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

1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone (PubChem CID 47043100) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
PubChem CID47043100
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
SMILESCC(C)CCN1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2/c1-15(2)8-9-18-10-12-19(13-11-18)17(20)14-21-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKeyAHAZIIOLKACLTH-UHFFFAOYSA-N
XLogP2.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113075017
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
CID 80659936
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
2-(2,4-dichlorophenoxy)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075010
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
1-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 56783112
2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide
CID 63336504
1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 46998642
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
[2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 163778051
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone
CID 91788757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone (CID 47043100) is 1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone is CC(C)CCN1CCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is AHAZIIOLKACLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-15(2)8-9-18-10-12-19(13-11-18)17(20)14-21-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3.
What are the key properties of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone?
1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 290.41 g/mol, XLogP of 2.26, 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-phenoxyethanone is sourced from PubChem (CID 47043100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).