1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

C19H26N3O2+ — CID 8831921

IUPAC1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CC(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H25N3O2/c20-18(24)16-2-1-3-22(10-16)11-17(23)21-12-19-7-13-4-14(8-19)6-15(5-13)9-19/h1-3,10,13-15H,4-9,11-12H2,(H2-,20,21,23,24)/p+1
InChIKeySSBOORPBRCMBKG-UHFFFAOYSA-O
MW328.44 g/mol
LogP1.41
Rot. Bonds5

About 1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 8831921) has the molecular formula C19H26N3O2+ and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID8831921
Molecular FormulaC19H26N3O2+
Molecular Weight328.44 g/mol
Exact Mass328.20
IUPAC Name1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CC(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H25N3O2/c20-18(24)16-2-1-3-22(10-16)11-17(23)21-12-19-7-13-4-14(8-19)6-15(5-13)9-19/h1-3,10,13-15H,4-9,11-12H2,(H2-,20,21,23,24)/p+1
InChIKeySSBOORPBRCMBKG-UHFFFAOYSA-O
XLogP1.41
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8876877
2-(3-acetylpyridin-1-ium-1-yl)-N-(1-adamantyl)acetamide
CID 8831152
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
2-(3-acetylpyridin-1-ium-1-yl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 8830477
4-(1-adamantylmethylcarbamoylamino)benzamide
CID 108870439
1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854307
4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 7064540
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
4-(1-adamantylmethylsulfamoyl)benzamide
CID 86911830
1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 3100711
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
N-(1-adamantylmethyl)-3-bromobenzamide
CID 4674117

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 8831921) is 1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](CC(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is SSBOORPBRCMBKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O2/c20-18(24)16-2-1-3-22(10-16)11-17(23)21-12-19-7-13-4-14(8-19)6-15(5-13)9-19/h1-3,10,13-15H,4-9,11-12H2,(H2-,20,21,23,24)/p+1.
What are the key properties of 1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantylmethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8831921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).