ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate

C24H40N2O3 — CID 118389815

IUPACethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
SMILESCCCCCCCCOc1ccc(N2CCN(CCCC(=O)OCC)CC2)cc1
InChIInChI=1S/C24H40N2O3/c1-3-5-6-7-8-9-21-29-23-14-12-22(13-15-23)26-19-17-25(18-20-26)16-10-11-24(27)28-4-2/h12-15H,3-11,16-21H2,1-2H3
InChIKeyYSMHWJBGZXFFFX-UHFFFAOYSA-N
MW404.60 g/mol
LogP4.89
Rot. Bonds14

About ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate

ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate (PubChem CID 118389815) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
PubChem CID118389815
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Nameethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
SMILESCCCCCCCCOc1ccc(N2CCN(CCCC(=O)OCC)CC2)cc1
InChIInChI=1S/C24H40N2O3/c1-3-5-6-7-8-9-21-29-23-14-12-22(13-15-23)26-19-17-25(18-20-26)16-10-11-24(27)28-4-2/h12-15H,3-11,16-21H2,1-2H3
InChIKeyYSMHWJBGZXFFFX-UHFFFAOYSA-N
XLogP4.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.89
H-Bond Donors ≤ 50
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

4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
[4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate
CID 159912931
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride
CID 54611705
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate (CID 118389815) is ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate is CCCCCCCCOc1ccc(N2CCN(CCCC(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate?
The InChIKey is YSMHWJBGZXFFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-3-5-6-7-8-9-21-29-23-14-12-22(13-15-23)26-19-17-25(18-20-26)16-10-11-24(27)28-4-2/h12-15H,3-11,16-21H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate?
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate has a molecular weight of 404.60 g/mol, XLogP of 4.89, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 118389815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).