3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one

C23H28N2O3 — CID 42466073

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one
SMILESCN(Cc1ccccc1)[C@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H28N2O3/c1-24(15-19-6-3-2-4-7-19)20-8-5-13-25(16-20)23(26)12-10-18-9-11-21-22(14-18)28-17-27-21/h2-4,6-7,9,11,14,20H,5,8,10,12-13,15-17H2,1H3/t20-/m0/s1
InChIKeyCOMGSOKZCDAEFV-FQEVSTJZSA-N
MW380.49 g/mol
LogP3.47
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one (PubChem CID 42466073) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one
PubChem CID42466073
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one
SMILESCN(Cc1ccccc1)[C@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H28N2O3/c1-24(15-19-6-3-2-4-7-19)20-8-5-13-25(16-20)23(26)12-10-18-9-11-21-22(14-18)28-17-27-21/h2-4,6-7,9,11,14,20H,5,8,10,12-13,15-17H2,1H3/t20-/m0/s1
InChIKeyCOMGSOKZCDAEFV-FQEVSTJZSA-N
XLogP3.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one (CID 42466073) is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one is CN(Cc1ccccc1)[C@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one?
The InChIKey is COMGSOKZCDAEFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-24(15-19-6-3-2-4-7-19)20-8-5-13-25(16-20)23(26)12-10-18-9-11-21-22(14-18)28-17-27-21/h2-4,6-7,9,11,14,20H,5,8,10,12-13,15-17H2,1H3/t20-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 42466073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).