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

C16H21FN2O — CID 77015524

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCC(N)C1CCCN(C(=O)C=Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O/c1-12(18)14-3-2-10-19(11-14)16(20)9-6-13-4-7-15(17)8-5-13/h4-9,12,14H,2-3,10-11,18H2,1H3
InChIKeyRBDFPIFUWVTVJC-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.42
Rot. Bonds3

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

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 77015524) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID77015524
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCC(N)C1CCCN(C(=O)C=Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O/c1-12(18)14-3-2-10-19(11-14)16(20)9-6-13-4-7-15(17)8-5-13/h4-9,12,14H,2-3,10-11,18H2,1H3
InChIKeyRBDFPIFUWVTVJC-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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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Related Compounds

4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 126779933
(Z)-3-(4-fluorophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 129407336
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one
CID 126791893
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781147
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 76990979
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one
CID 126775081
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 77015524) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is CC(N)C1CCCN(C(=O)C=Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is RBDFPIFUWVTVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-12(18)14-3-2-10-19(11-14)16(20)9-6-13-4-7-15(17)8-5-13/h4-9,12,14H,2-3,10-11,18H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 276.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 77015524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).