3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate

C24H30N2O4 — CID 50896875

IUPAC3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
SMILESO=C(OCCCN1CCN(CCCOC(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C24H30N2O4/c27-23(21-9-3-1-4-10-21)29-19-7-13-25-15-17-26(18-16-25)14-8-20-30-24(28)22-11-5-2-6-12-22/h1-6,9-12H,7-8,13-20H2
InChIKeyRFRWGFZDRCISPY-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.10
Rot. Bonds10

About 3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate

3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate (PubChem CID 50896875) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate.

Molecular Properties

Compound Name3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
PubChem CID50896875
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
SMILESO=C(OCCCN1CCN(CCCOC(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C24H30N2O4/c27-23(21-9-3-1-4-10-21)29-19-7-13-25-15-17-26(18-16-25)14-8-20-30-24(28)22-11-5-2-6-12-22/h1-6,9-12H,7-8,13-20H2
InChIKeyRFRWGFZDRCISPY-UHFFFAOYSA-N
XLogP3.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid
CID 175704265
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate
CID 50896865
4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate
CID 110175078
(111C)butyl benzoate
CID 11994383
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048
(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)
CID 174331907
2-benzoyloxyethyl benzoate;ethene
CID 67969171
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
3-aminopropyl benzoate;ethane
CID 144783067
(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate?
The IUPAC name of 3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate (CID 50896875) is 3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate.
What is the SMILES notation for 3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate?
The canonical SMILES for 3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate is O=C(OCCCN1CCN(CCCOC(=O)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate?
The InChIKey is RFRWGFZDRCISPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c27-23(21-9-3-1-4-10-21)29-19-7-13-25-15-17-26(18-16-25)14-8-20-30-24(28)22-11-5-2-6-12-22/h1-6,9-12H,7-8,13-20H2.
What are the key properties of 3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate?
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate has a molecular weight of 410.51 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate is sourced from PubChem (CID 50896875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).