methyl 4-(4-piperazin-1-ylphenoxy)butanoate

C15H22N2O3 — CID 115410755

IUPACmethyl 4-(4-piperazin-1-ylphenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C15H22N2O3/c1-19-15(18)3-2-12-20-14-6-4-13(5-7-14)17-10-8-16-9-11-17/h4-7,16H,2-3,8-12H2,1H3
InChIKeyGSZROJMLXXNXAN-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.43
Rot. Bonds6

About methyl 4-(4-piperazin-1-ylphenoxy)butanoate

methyl 4-(4-piperazin-1-ylphenoxy)butanoate (PubChem CID 115410755) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-(4-piperazin-1-ylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-piperazin-1-ylphenoxy)butanoate
PubChem CID115410755
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 4-(4-piperazin-1-ylphenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C15H22N2O3/c1-19-15(18)3-2-12-20-14-6-4-13(5-7-14)17-10-8-16-9-11-17/h4-7,16H,2-3,8-12H2,1H3
InChIKeyGSZROJMLXXNXAN-UHFFFAOYSA-N
XLogP1.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine
CID 63190697
2-(4-piperazin-1-ylphenoxy)ethanol
CID 21363864
(4-piperazin-1-ylphenyl) butanoate
CID 123824502
butanedioic acid;1-(4-methoxyphenyl)piperazine
CID 18545024
methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride
CID 19602885
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane
CID 80693994
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
methyl 4-[4-[(4-methoxypiperidine-4-carbonyl)amino]phenoxy]butanoate
CID 119784210
1-(4-methoxyphenyl)piperazine;1-piperazin-1-ylethanone
CID 173297247
methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate
CID 19602904
methyl 4-[4-[[(4-methoxypiperidine-4-carbonyl)amino]methyl]phenoxy]butanoate
CID 119787961

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-piperazin-1-ylphenoxy)butanoate?
The IUPAC name of methyl 4-(4-piperazin-1-ylphenoxy)butanoate (CID 115410755) is methyl 4-(4-piperazin-1-ylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(4-piperazin-1-ylphenoxy)butanoate?
The canonical SMILES for methyl 4-(4-piperazin-1-ylphenoxy)butanoate is COC(=O)CCCOc1ccc(N2CCNCC2)cc1.
What is the InChIKey of methyl 4-(4-piperazin-1-ylphenoxy)butanoate?
The InChIKey is GSZROJMLXXNXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-19-15(18)3-2-12-20-14-6-4-13(5-7-14)17-10-8-16-9-11-17/h4-7,16H,2-3,8-12H2,1H3.
What are the key properties of methyl 4-(4-piperazin-1-ylphenoxy)butanoate?
methyl 4-(4-piperazin-1-ylphenoxy)butanoate has a molecular weight of 278.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-piperazin-1-ylphenoxy)butanoate is sourced from PubChem (CID 115410755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).