N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide

C16H23N2O3+ — CID 8930384

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H22N2O3/c1-11-5-12(2)8-18(7-11)9-16(19)17-13-3-4-14-15(6-13)21-10-20-14/h3-4,6,11-12H,5,7-10H2,1-2H3,(H,17,19)/p+1/t11-,12+
InChIKeyXOBDVGCXXBMNBV-TXEJJXNPSA-O
MW291.37 g/mol
LogP0.91
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide (PubChem CID 8930384) has the molecular formula C16H23N2O3+ and a molecular weight of 291.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
PubChem CID8930384
Molecular FormulaC16H23N2O3+
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H22N2O3/c1-11-5-12(2)8-18(7-11)9-16(19)17-13-3-4-14-15(6-13)21-10-20-14/h3-4,6,11-12H,5,7-10H2,1-2H3,(H,17,19)/p+1/t11-,12+
InChIKeyXOBDVGCXXBMNBV-TXEJJXNPSA-O
XLogP0.91
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2238896
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 9443894
N-(1,3-benzodioxol-5-yl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 6934884
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2697951
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 2697635
N-(3-bromophenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930273
N-(3-acetylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930165
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide
CID 7411893
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide (CID 8930384) is N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide is C[C@@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is XOBDVGCXXBMNBV-TXEJJXNPSA-O. The full InChI is InChI=1S/C16H22N2O3/c1-11-5-12(2)8-18(7-11)9-16(19)17-13-3-4-14-15(6-13)21-10-20-14/h3-4,6,11-12H,5,7-10H2,1-2H3,(H,17,19)/p+1/t11-,12+.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 291.37 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8930384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).