2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone

C17H26N2O3 — CID 4733176

IUPAC2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCCCOc1cccc(OCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C17H26N2O3/c1-3-4-12-21-15-6-5-7-16(13-15)22-14-17(20)19-10-8-18(2)9-11-19/h5-7,13H,3-4,8-12,14H2,1-2H3
InChIKeyYRVOFOIBVFNJPN-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.02
Rot. Bonds7

About 2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone

2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 4733176) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID4733176
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCCCOc1cccc(OCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C17H26N2O3/c1-3-4-12-21-15-6-5-7-16(13-15)22-14-17(20)19-10-8-18(2)9-11-19/h5-7,13H,3-4,8-12,14H2,1-2H3
InChIKeyYRVOFOIBVFNJPN-UHFFFAOYSA-N
XLogP2.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(hydroxymethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 28561862
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone
CID 112791371
1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
CID 4733260
2-[3-(ethylaminomethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 43278350
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
N-[2-(3-ethoxyphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112972956
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
2-[4-(methylamino)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 54909269
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
CID 112759546

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone (CID 4733176) is 2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone is CCCCOc1cccc(OCC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is YRVOFOIBVFNJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-3-4-12-21-15-6-5-7-16(13-15)22-14-17(20)19-10-8-18(2)9-11-19/h5-7,13H,3-4,8-12,14H2,1-2H3.
What are the key properties of 2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 306.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4733176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).