1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

C16H21FN2O — CID 76990979

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCC(N)C1CCCCN1C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O/c1-12(18)15-4-2-3-11-19(15)16(20)10-7-13-5-8-14(17)9-6-13/h5-10,12,15H,2-4,11,18H2,1H3
InChIKeyRMBASOVUGZZLBI-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.57
Rot. Bonds3

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 76990979) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID76990979
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCC(N)C1CCCCN1C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O/c1-12(18)15-4-2-3-11-19(15)16(20)10-7-13-5-8-14(17)9-6-13/h5-10,12,15H,2-4,11,18H2,1H3
InChIKeyRMBASOVUGZZLBI-UHFFFAOYSA-N
XLogP2.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 76990979) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is CC(N)C1CCCCN1C(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is RMBASOVUGZZLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-12(18)15-4-2-3-11-19(15)16(20)10-7-13-5-8-14(17)9-6-13/h5-10,12,15H,2-4,11,18H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 276.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 76990979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).