ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate

C25H32N2O5 — CID 139690631

IUPACethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1CCN(CCCCOc2ccc(OC(C)=O)cc2)CC1
InChIInChI=1S/C25H32N2O5/c1-3-30-25(29)23-8-4-5-9-24(23)27-17-15-26(16-18-27)14-6-7-19-31-21-10-12-22(13-11-21)32-20(2)28/h4-5,8-13H,3,6-7,14-19H2,1-2H3
InChIKeyHXKMSLXVICWKEC-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.77
Rot. Bonds10

About ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate

ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate (PubChem CID 139690631) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate
PubChem CID139690631
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Nameethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1CCN(CCCCOc2ccc(OC(C)=O)cc2)CC1
InChIInChI=1S/C25H32N2O5/c1-3-30-25(29)23-8-4-5-9-24(23)27-17-15-26(16-18-27)14-6-7-19-31-21-10-12-22(13-11-21)32-20(2)28/h4-5,8-13H,3,6-7,14-19H2,1-2H3
InChIKeyHXKMSLXVICWKEC-UHFFFAOYSA-N
XLogP3.77
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate
CID 10616008
ethyl 2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]benzoate
CID 113080764
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815
diethyl 2,6-dimethyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 155516568
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
N-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 91937741
ethyl 2-[2-(4-acetylpiperazin-1-yl)ethyl]benzoate
CID 54278341
ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride
CID 68977188
[4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate
CID 139690589
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate
CID 10527186
2-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 91343454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate (CID 139690631) is ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccccc1N1CCN(CCCCOc2ccc(OC(C)=O)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate?
The InChIKey is HXKMSLXVICWKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-3-30-25(29)23-8-4-5-9-24(23)27-17-15-26(16-18-27)14-6-7-19-31-21-10-12-22(13-11-21)32-20(2)28/h4-5,8-13H,3,6-7,14-19H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate?
ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate has a molecular weight of 440.54 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 139690631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).