2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide

C21H29N2O2+ — CID 8830477

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
SMILESCC(=O)c1ccc[n+](CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H28N2O2/c1-14(24)19-4-3-5-23(12-19)13-20(25)22-15(2)21-9-16-6-17(10-21)8-18(7-16)11-21/h3-5,12,15-18H,6-11,13H2,1-2H3/p+1/t15-,16?,17?,18?,21?/m1/s1
InChIKeyRBOWJXZLJPXRPO-NEFAXPCMSA-O
MW341.47 g/mol
LogP2.90
Rot. Bonds5

About 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide

2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide (PubChem CID 8830477) has the molecular formula C21H29N2O2+ and a molecular weight of 341.47 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
PubChem CID8830477
Molecular FormulaC21H29N2O2+
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
SMILESCC(=O)c1ccc[n+](CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H28N2O2/c1-14(24)19-4-3-5-23(12-19)13-20(25)22-15(2)21-9-16-6-17(10-21)8-18(7-16)11-21/h3-5,12,15-18H,6-11,13H2,1-2H3/p+1/t15-,16?,17?,18?,21?/m1/s1
InChIKeyRBOWJXZLJPXRPO-NEFAXPCMSA-O
XLogP2.90
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetylpyridin-1-ium-1-yl)-N-(1-adamantyl)acetamide
CID 8831152
2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8831082
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831921
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
N-[1-(1-adamantyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 18076207
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662984
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 7929651

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide (CID 8830477) is 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide is CC(=O)c1ccc[n+](CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide?
The InChIKey is RBOWJXZLJPXRPO-NEFAXPCMSA-O. The full InChI is InChI=1S/C21H28N2O2/c1-14(24)19-4-3-5-23(12-19)13-20(25)22-15(2)21-9-16-6-17(10-21)8-18(7-16)11-21/h3-5,12,15-18H,6-11,13H2,1-2H3/p+1/t15-,16?,17?,18?,21?/m1/s1.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide?
2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide has a molecular weight of 341.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide is sourced from PubChem (CID 8830477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).