4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one

C20H32N2O3 — CID 112765521

IUPAC4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(CC(C)C)CC1
InChIInChI=1S/C20H32N2O3/c1-4-24-18-8-5-6-9-19(18)25-15-7-10-20(23)22-13-11-21(12-14-22)16-17(2)3/h5-6,8-9,17H,4,7,10-16H2,1-3H3
InChIKeyYEGHCWLBSGPSAD-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.04
Rot. Bonds9

About 4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one

4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one (PubChem CID 112765521) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
PubChem CID112765521
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(CC(C)C)CC1
InChIInChI=1S/C20H32N2O3/c1-4-24-18-8-5-6-9-19(18)25-15-7-10-20(23)22-13-11-21(12-14-22)16-17(2)3/h5-6,8-9,17H,4,7,10-16H2,1-3H3
InChIKeyYEGHCWLBSGPSAD-UHFFFAOYSA-N
XLogP3.04
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.04
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

1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55956860
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55548555
6-ethoxy-1-[4-(2-methylpropyl)piperazin-1-yl]hexan-1-one
CID 166112079
1-[4-(2-methylpropyl)piperazin-1-yl]pentan-1-one
CID 113072856
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95348965
1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108568632
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 26369913
4-(4-fluorophenoxy)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348392
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 120810370
1-[4-(2-ethoxyphenoxy)butanoyl]-3-fluoropyrrolidine-3-carboxamide
CID 154755288

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one (CID 112765521) is 4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one is CCOc1ccccc1OCCCC(=O)N1CCN(CC(C)C)CC1.
What is the InChIKey of 4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one?
The InChIKey is YEGHCWLBSGPSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-24-18-8-5-6-9-19(18)25-15-7-10-20(23)22-13-11-21(12-14-22)16-17(2)3/h5-6,8-9,17H,4,7,10-16H2,1-3H3.
What are the key properties of 4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one?
4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one has a molecular weight of 348.49 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 112765521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).