N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide

C20H33N3O4S — CID 139802902

IUPACN-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCN(C)S(C)(=O)=O)CC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C20H33N3O4S/c1-21(12-13-22(2)28(3,24)25)14-17-8-10-23(11-9-17)15-18-16-26-19-6-4-5-7-20(19)27-18/h4-7,17-18H,8-16H2,1-3H3
InChIKeyXHYAMAXHFLNIQK-UHFFFAOYSA-N
MW411.57 g/mol
LogP1.36
Rot. Bonds8

About N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide

N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide (PubChem CID 139802902) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide
PubChem CID139802902
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC NameN-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCN(C)S(C)(=O)=O)CC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C20H33N3O4S/c1-21(12-13-22(2)28(3,24)25)14-17-8-10-23(11-9-17)15-18-16-26-19-6-4-5-7-20(19)27-18/h4-7,17-18H,8-16H2,1-3H3
InChIKeyXHYAMAXHFLNIQK-UHFFFAOYSA-N
XLogP1.36
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol
CID 123316472
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 10811319
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 55170009
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
CID 71902930
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
CID 124757868
1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2H-quinoline
CID 140986914

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide (CID 139802902) is N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide is CN(CCN(C)S(C)(=O)=O)CC1CCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide?
The InChIKey is XHYAMAXHFLNIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-21(12-13-22(2)28(3,24)25)14-17-8-10-23(11-9-17)15-18-16-26-19-6-4-5-7-20(19)27-18/h4-7,17-18H,8-16H2,1-3H3.
What are the key properties of N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide?
N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide has a molecular weight of 411.57 g/mol, XLogP of 1.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 139802902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).