3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one

C17H26FN3O — CID 120981095

IUPAC3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one
SMILESCCN(CCC(=O)N1CCNCC1)C(C)c1ccc(F)cc1
InChIInChI=1S/C17H26FN3O/c1-3-20(14(2)15-4-6-16(18)7-5-15)11-8-17(22)21-12-9-19-10-13-21/h4-7,14,19H,3,8-13H2,1-2H3
InChIKeyAPTJIFHHXPLWPK-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.03
Rot. Bonds6

About 3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one

3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one (PubChem CID 120981095) has the molecular formula C17H26FN3O and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one
PubChem CID120981095
Molecular FormulaC17H26FN3O
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Name3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one
SMILESCCN(CCC(=O)N1CCNCC1)C(C)c1ccc(F)cc1
InChIInChI=1S/C17H26FN3O/c1-3-20(14(2)15-4-6-16(18)7-5-15)11-8-17(22)21-12-9-19-10-13-21/h4-7,14,19H,3,8-13H2,1-2H3
InChIKeyAPTJIFHHXPLWPK-UHFFFAOYSA-N
XLogP2.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one (CID 120981095) is 3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one is CCN(CCC(=O)N1CCNCC1)C(C)c1ccc(F)cc1.
What is the InChIKey of 3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is APTJIFHHXPLWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O/c1-3-20(14(2)15-4-6-16(18)7-5-15)11-8-17(22)21-12-9-19-10-13-21/h4-7,14,19H,3,8-13H2,1-2H3.
What are the key properties of 3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one?
3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 307.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120981095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).