propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate

C17H25ClN2O2 — CID 10616008

IUPACpropyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate
SMILESCCCOC(=O)c1ccccc1N1CCN(CCCCl)CC1
InChIInChI=1S/C17H25ClN2O2/c1-2-14-22-17(21)15-6-3-4-7-16(15)20-12-10-19(11-13-20)9-5-8-18/h3-4,6-7H,2,5,8-14H2,1H3
InChIKeyOQGNTTNAUKSVAZ-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.00
Rot. Bonds7

About propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate

propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate (PubChem CID 10616008) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate
PubChem CID10616008
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Namepropyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate
SMILESCCCOC(=O)c1ccccc1N1CCN(CCCCl)CC1
InChIInChI=1S/C17H25ClN2O2/c1-2-14-22-17(21)15-6-3-4-7-16(15)20-12-10-19(11-13-20)9-5-8-18/h3-4,6-7H,2,5,8-14H2,1H3
InChIKeyOQGNTTNAUKSVAZ-UHFFFAOYSA-N
XLogP3.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate?
The IUPAC name of propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate (CID 10616008) is propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate.
What is the SMILES notation for propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate?
The canonical SMILES for propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate is CCCOC(=O)c1ccccc1N1CCN(CCCCl)CC1.
What is the InChIKey of propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate?
The InChIKey is OQGNTTNAUKSVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-2-14-22-17(21)15-6-3-4-7-16(15)20-12-10-19(11-13-20)9-5-8-18/h3-4,6-7H,2,5,8-14H2,1H3.
What are the key properties of propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate?
propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate has a molecular weight of 324.85 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 10616008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).