2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone

C22H26N2O3 — CID 42300271

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
SMILESCN(Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H26N2O3/c1-23(14-17-6-3-2-4-7-17)19-8-5-11-24(15-19)22(25)13-18-9-10-20-21(12-18)27-16-26-20/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3/t19-/m0/s1
InChIKeyRKEIZRIOTWBZBD-IBGZPJMESA-N
MW366.46 g/mol
LogP3.08
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone (PubChem CID 42300271) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
PubChem CID42300271
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
SMILESCN(Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H26N2O3/c1-23(14-17-6-3-2-4-7-17)19-8-5-11-24(15-19)22(25)13-18-9-10-20-21(12-18)27-16-26-20/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3/t19-/m0/s1
InChIKeyRKEIZRIOTWBZBD-IBGZPJMESA-N
XLogP3.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone
CID 95716799
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25293575
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25450628
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
[3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 45245379
1-[2-(1,3-benzodioxol-5-yl)acetyl]-3-[(dimethylsulfamoylamino)methyl]piperidine
CID 72912279
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone (CID 42300271) is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone is CN(Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone?
The InChIKey is RKEIZRIOTWBZBD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3/c1-23(14-17-6-3-2-4-7-17)19-8-5-11-24(15-19)22(25)13-18-9-10-20-21(12-18)27-16-26-20/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3/t19-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone has a molecular weight of 366.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 42300271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).