5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one

C22H24F2N2O3 — CID 171342889

IUPAC5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one
SMILESNCC1CN(CCCc2ccc3c(c2)OCO3)C(=O)CC1c1cc(F)ccc1F
InChIInChI=1S/C22H24F2N2O3/c23-16-4-5-19(24)18(9-16)17-10-22(27)26(12-15(17)11-25)7-1-2-14-3-6-20-21(8-14)29-13-28-20/h3-6,8-9,15,17H,1-2,7,10-13,25H2
InChIKeyHDFSYVASHVVJLZ-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.22
Rot. Bonds6

About 5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one

5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one (PubChem CID 171342889) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one
PubChem CID171342889
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one
SMILESNCC1CN(CCCc2ccc3c(c2)OCO3)C(=O)CC1c1cc(F)ccc1F
InChIInChI=1S/C22H24F2N2O3/c23-16-4-5-19(24)18(9-16)17-10-22(27)26(12-15(17)11-25)7-1-2-14-3-6-20-21(8-14)29-13-28-20/h3-6,8-9,15,17H,1-2,7,10-13,25H2
InChIKeyHDFSYVASHVVJLZ-UHFFFAOYSA-N
XLogP3.22
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676468
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 17081613
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
CID 42869602
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide
CID 144811846
[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
CID 82623063
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
1-[3-(1,3-benzodioxol-5-yl)propyl]-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 67457316
[2-(2,5-difluorophenyl)-4-methylcyclohexyl]methanamine
CID 81010421
4-(aminomethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-2-one
CID 83552164

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one?
The IUPAC name of 5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one (CID 171342889) is 5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one.
What is the SMILES notation for 5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one?
The canonical SMILES for 5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one is NCC1CN(CCCc2ccc3c(c2)OCO3)C(=O)CC1c1cc(F)ccc1F.
What is the InChIKey of 5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one?
The InChIKey is HDFSYVASHVVJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c23-16-4-5-19(24)18(9-16)17-10-22(27)26(12-15(17)11-25)7-1-2-14-3-6-20-21(8-14)29-13-28-20/h3-6,8-9,15,17H,1-2,7,10-13,25H2.
What are the key properties of 5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one?
5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one has a molecular weight of 402.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one is sourced from PubChem (CID 171342889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).