N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide

C16H23N2O3+ — CID 8894563

IUPACN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O3/c1-12(13-5-6-14-15(9-13)21-11-20-14)17-16(19)10-18-7-3-2-4-8-18/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H,17,19)/p+1/t12-/m1/s1
InChIKeyIGAAPTZUILEEJW-GFCCVEGCSA-O
MW291.37 g/mol
LogP0.66
Rot. Bonds4

About N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide (PubChem CID 8894563) has the molecular formula C16H23N2O3+ and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
PubChem CID8894563
Molecular FormulaC16H23N2O3+
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O3/c1-12(13-5-6-14-15(9-13)21-11-20-14)17-16(19)10-18-7-3-2-4-8-18/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H,17,19)/p+1/t12-/m1/s1
InChIKeyIGAAPTZUILEEJW-GFCCVEGCSA-O
XLogP0.66
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8583610
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8557758
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894626
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687242
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 9346851

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide (CID 8894563) is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide is C[C@@H](NC(=O)C[NH+]1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide?
The InChIKey is IGAAPTZUILEEJW-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H22N2O3/c1-12(13-5-6-14-15(9-13)21-11-20-14)17-16(19)10-18-7-3-2-4-8-18/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H,17,19)/p+1/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide?
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide has a molecular weight of 291.37 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide is sourced from PubChem (CID 8894563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).