4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione

C18H25FN2O2 — CID 119593688

IUPAC4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione
SMILESCC(CC(=O)N1CCCC(C(C)N)C1)C(=O)c1cccc(F)c1
InChIInChI=1S/C18H25FN2O2/c1-12(18(23)14-5-3-7-16(19)10-14)9-17(22)21-8-4-6-15(11-21)13(2)20/h3,5,7,10,12-13,15H,4,6,8-9,11,20H2,1-2H3
InChIKeyIARKPYXJCLELGM-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.62
Rot. Bonds5

About 4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione

4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione (PubChem CID 119593688) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione.

Molecular Properties

Compound Name4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione
PubChem CID119593688
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione
SMILESCC(CC(=O)N1CCCC(C(C)N)C1)C(=O)c1cccc(F)c1
InChIInChI=1S/C18H25FN2O2/c1-12(18(23)14-5-3-7-16(19)10-14)9-17(22)21-8-4-6-15(11-21)13(2)20/h3,5,7,10,12-13,15H,4,6,8-9,11,20H2,1-2H3
InChIKeyIARKPYXJCLELGM-UHFFFAOYSA-N
XLogP2.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
CID 119517719
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
1-(3-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbutane-1,4-dione
CID 71984258
4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
CID 119622521
(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112351
1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118066
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 125135252
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(3-fluorophenoxy)phenyl]methanone
CID 125147181
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357592
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357594
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione?
The IUPAC name of 4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione (CID 119593688) is 4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione.
What is the SMILES notation for 4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione?
The canonical SMILES for 4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione is CC(CC(=O)N1CCCC(C(C)N)C1)C(=O)c1cccc(F)c1.
What is the InChIKey of 4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione?
The InChIKey is IARKPYXJCLELGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-12(18(23)14-5-3-7-16(19)10-14)9-17(22)21-8-4-6-15(11-21)13(2)20/h3,5,7,10,12-13,15H,4,6,8-9,11,20H2,1-2H3.
What are the key properties of 4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione?
4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione has a molecular weight of 320.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione is sourced from PubChem (CID 119593688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).