2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one

C21H32N2O3 — CID 108536117

IUPAC2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)CCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C21H32N2O3/c1-4-18(5-2)21(25)23-14-12-22(13-15-23)20(24)7-6-16-26-19-10-8-17(3)9-11-19/h8-11,18H,4-7,12-16H2,1-3H3
InChIKeyXLUOLGFQWHULSN-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.26
Rot. Bonds8

About 2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one

2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one (PubChem CID 108536117) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
PubChem CID108536117
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)CCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C21H32N2O3/c1-4-18(5-2)21(25)23-14-12-22(13-15-23)20(24)7-6-16-26-19-10-8-17(3)9-11-19/h8-11,18H,4-7,12-16H2,1-3H3
InChIKeyXLUOLGFQWHULSN-UHFFFAOYSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
1-[4-[2-(4-hydroxyphenoxy)propanoyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534659
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569006
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534519
1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 108568996
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532850
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108534850
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108543863

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one (CID 108536117) is 2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(C(=O)CCCOc2ccc(C)cc2)CC1.
What is the InChIKey of 2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one?
The InChIKey is XLUOLGFQWHULSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-4-18(5-2)21(25)23-14-12-22(13-15-23)20(24)7-6-16-26-19-10-8-17(3)9-11-19/h8-11,18H,4-7,12-16H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one?
2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one has a molecular weight of 360.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108536117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).