N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

C18H27N2O3+ — CID 8557758

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCC1CC[NH+](CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H26N2O3/c1-13-5-7-20(8-6-13)12-18(21)19-14(2)15-3-4-16-17(11-15)23-10-9-22-16/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,19,21)/p+1/t14-/m0/s1
InChIKeyWGKQOURDQMMTTB-AWEZNQCLSA-O
MW319.43 g/mol
LogP0.95
Rot. Bonds4

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide (PubChem CID 8557758) has the molecular formula C18H27N2O3+ and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
PubChem CID8557758
Molecular FormulaC18H27N2O3+
Molecular Weight319.43 g/mol
Exact Mass319.20
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCC1CC[NH+](CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H26N2O3/c1-13-5-7-20(8-6-13)12-18(21)19-14(2)15-3-4-16-17(11-15)23-10-9-22-16/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,19,21)/p+1/t14-/m0/s1
InChIKeyWGKQOURDQMMTTB-AWEZNQCLSA-O
XLogP0.95
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 ≤ 50.95
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-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894563
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 9346851
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 20994890
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylcyclohexyl)urea
CID 75833131
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 51653519
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8543601
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide (CID 8557758) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide is CC1CC[NH+](CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The InChIKey is WGKQOURDQMMTTB-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H26N2O3/c1-13-5-7-20(8-6-13)12-18(21)19-14(2)15-3-4-16-17(11-15)23-10-9-22-16/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,19,21)/p+1/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide has a molecular weight of 319.43 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8557758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).