ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate

C21H33FN4O2 — CID 164897601

IUPACethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCC2CCN(c3ccc(N)cc3F)CC2)CC1
InChIInChI=1S/C21H33FN4O2/c1-2-28-21(27)16-25-13-11-24(12-14-25)8-5-17-6-9-26(10-7-17)20-4-3-18(23)15-19(20)22/h3-4,15,17H,2,5-14,16,23H2,1H3
InChIKeyZHOHTAQVSVHIOY-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.20
Rot. Bonds7

About ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate

ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate (PubChem CID 164897601) has the molecular formula C21H33FN4O2 and a molecular weight of 392.52 g/mol. Its IUPAC name is ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate
PubChem CID164897601
Molecular FormulaC21H33FN4O2
Molecular Weight392.52 g/mol
Exact Mass392.26
IUPAC Nameethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCC2CCN(c3ccc(N)cc3F)CC2)CC1
InChIInChI=1S/C21H33FN4O2/c1-2-28-21(27)16-25-13-11-24(12-14-25)8-5-17-6-9-26(10-7-17)20-4-3-18(23)15-19(20)22/h3-4,15,17H,2,5-14,16,23H2,1H3
InChIKeyZHOHTAQVSVHIOY-UHFFFAOYSA-N
XLogP2.20
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate (CID 164897601) is ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CCC2CCN(c3ccc(N)cc3F)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate?
The InChIKey is ZHOHTAQVSVHIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O2/c1-2-28-21(27)16-25-13-11-24(12-14-25)8-5-17-6-9-26(10-7-17)20-4-3-18(23)15-19(20)22/h3-4,15,17H,2,5-14,16,23H2,1H3.
What are the key properties of ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate has a molecular weight of 392.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 164897601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).