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

C18H27N2O3+ — CID 8583610

IUPAC2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCCCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H26N2O3/c1-14(15-7-8-16-17(11-15)23-13-22-16)19-18(21)12-20-9-5-3-2-4-6-10-20/h7-8,11,14H,2-6,9-10,12-13H2,1H3,(H,19,21)/p+1/t14-/m1/s1
InChIKeyOQXXGPNFIJJKQK-CQSZACIVSA-O
MW319.43 g/mol
LogP1.44
Rot. Bonds4

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

2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide (PubChem CID 8583610) has the molecular formula C18H27N2O3+ and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
PubChem CID8583610
Molecular FormulaC18H27N2O3+
Molecular Weight319.43 g/mol
Exact Mass319.20
IUPAC Name2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCCCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H26N2O3/c1-14(15-7-8-16-17(11-15)23-13-22-16)19-18(21)12-20-9-5-3-2-4-6-10-20/h7-8,11,14H,2-6,9-10,12-13H2,1H3,(H,19,21)/p+1/t14-/m1/s1
InChIKeyOQXXGPNFIJJKQK-CQSZACIVSA-O
XLogP1.44
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894563
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 2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide (CID 8583610) is 2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide is C[C@@H](NC(=O)C[NH+]1CCCCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide?
The InChIKey is OQXXGPNFIJJKQK-CQSZACIVSA-O. The full InChI is InChI=1S/C18H26N2O3/c1-14(15-7-8-16-17(11-15)23-13-22-16)19-18(21)12-20-9-5-3-2-4-6-10-20/h7-8,11,14H,2-6,9-10,12-13H2,1H3,(H,19,21)/p+1/t14-/m1/s1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide?
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide has a molecular weight of 319.43 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide is sourced from PubChem (CID 8583610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).