N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide

C17H23FN2O3 — CID 121418598

IUPACN-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(C)CCN(C[C@H]2COc3ccc(F)cc3O2)CC1
InChIInChI=1S/C17H23FN2O3/c1-12(21)19-17(2)5-7-20(8-6-17)10-14-11-22-15-4-3-13(18)9-16(15)23-14/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyZQQFOPIUAYRYPJ-AWEZNQCLSA-N
MW322.38 g/mol
LogP1.96
Rot. Bonds3

About N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide

N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide (PubChem CID 121418598) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide
PubChem CID121418598
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC NameN-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(C)CCN(C[C@H]2COc3ccc(F)cc3O2)CC1
InChIInChI=1S/C17H23FN2O3/c1-12(21)19-17(2)5-7-20(8-6-17)10-14-11-22-15-4-3-13(18)9-16(15)23-14/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyZQQFOPIUAYRYPJ-AWEZNQCLSA-N
XLogP1.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide (CID 121418598) is N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide is CC(=O)NC1(C)CCN(C[C@H]2COc3ccc(F)cc3O2)CC1.
What is the InChIKey of N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide?
The InChIKey is ZQQFOPIUAYRYPJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-12(21)19-17(2)5-7-20(8-6-17)10-14-11-22-15-4-3-13(18)9-16(15)23-14/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide?
N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide has a molecular weight of 322.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]acetamide is sourced from PubChem (CID 121418598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).