2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide

C24H35N4O2+ — CID 9226367

IUPAC2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C24H34N4O2/c29-22(15-24-12-19-9-20(13-24)11-21(10-19)14-24)26-16-23(30)28-7-5-27(6-8-28)17-18-1-3-25-4-2-18/h1-4,19-21H,5-17H2,(H,26,29)/p+1
InChIKeyZSODJIJHXSCRPA-UHFFFAOYSA-O
MW411.57 g/mol
LogP1.03
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide

2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide (PubChem CID 9226367) has the molecular formula C24H35N4O2+ and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide
PubChem CID9226367
Molecular FormulaC24H35N4O2+
Molecular Weight411.57 g/mol
Exact Mass411.28
IUPAC Name2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C24H34N4O2/c29-22(15-24-12-19-9-20(13-24)11-21(10-19)14-24)26-16-23(30)28-7-5-27(6-8-28)17-18-1-3-25-4-2-18/h1-4,19-21H,5-17H2,(H,26,29)/p+1
InChIKeyZSODJIJHXSCRPA-UHFFFAOYSA-O
XLogP1.03
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide
CID 9226701
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]-2-phenoxyacetamide
CID 9226163
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226177
2-(1-adamantyl)-N-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 55949962
2-(1-adamantyl)-N-pyridin-4-ylacetamide
CID 2971527
2-(1-adamantyl)-N-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 55976680
2-(1-adamantyl)-N-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]acetamide
CID 27800102
1-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529560
2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 167802504
N-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 108534238
2-(1-adamantyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]acetamide
CID 35512081

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide (CID 9226367) is 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide?
The InChIKey is ZSODJIJHXSCRPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34N4O2/c29-22(15-24-12-19-9-20(13-24)11-21(10-19)14-24)26-16-23(30)28-7-5-27(6-8-28)17-18-1-3-25-4-2-18/h1-4,19-21H,5-17H2,(H,26,29)/p+1.
What are the key properties of 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide?
2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide has a molecular weight of 411.57 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide is sourced from PubChem (CID 9226367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).