butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate

C28H40N4O4 — CID 158696483

IUPACbutyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
SMILESCCCCOC(=O)c1ccc(N2CCNCC2)cc1.CCOC(=O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C15H22N2O2.C13H18N2O2/c1-2-3-12-19-15(18)13-4-6-14(7-5-13)17-10-8-16-9-11-17;1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h4-7,16H,2-3,8-12H2,1H3;3-6,14H,2,7-10H2,1H3
InChIKeyIGZXHKNJZGHPBH-UHFFFAOYSA-N
MW496.65 g/mol
LogP3.33
Rot. Bonds8

About butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate

butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate (PubChem CID 158696483) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namebutyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
PubChem CID158696483
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Namebutyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
SMILESCCCCOC(=O)c1ccc(N2CCNCC2)cc1.CCOC(=O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C15H22N2O2.C13H18N2O2/c1-2-3-12-19-15(18)13-4-6-14(7-5-13)17-10-8-16-9-11-17;1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h4-7,16H,2-3,8-12H2,1H3;3-6,14H,2,7-10H2,1H3
InChIKeyIGZXHKNJZGHPBH-UHFFFAOYSA-N
XLogP3.33
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
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bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
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CID 168747292
butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate?
The IUPAC name of butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate (CID 158696483) is butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate.
What is the SMILES notation for butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate?
The canonical SMILES for butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate is CCCCOC(=O)c1ccc(N2CCNCC2)cc1.CCOC(=O)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate?
The InChIKey is IGZXHKNJZGHPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C13H18N2O2/c1-2-3-12-19-15(18)13-4-6-14(7-5-13)17-10-8-16-9-11-17;1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h4-7,16H,2-3,8-12H2,1H3;3-6,14H,2,7-10H2,1H3.
What are the key properties of butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate?
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate has a molecular weight of 496.65 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate is sourced from PubChem (CID 158696483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).