2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride

C20H31ClN4O — CID 45284178

IUPAC2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.Cn1ccnc1N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H30N4O.ClH/c1-22-3-2-21-19(22)24-6-4-23(5-7-24)18(25)14-20-11-15-8-16(12-20)10-17(9-15)13-20;/h2-3,15-17H,4-14H2,1H3;1H
InChIKeyLRKDBGXAYXJLHU-UHFFFAOYSA-N
MW378.95 g/mol
LogP3.10
Rot. Bonds3

About 2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride

2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 45284178) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID45284178
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.Cn1ccnc1N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H30N4O.ClH/c1-22-3-2-21-19(22)24-6-4-23(5-7-24)18(25)14-20-11-15-8-16(12-20)10-17(9-15)13-20;/h2-3,15-17H,4-14H2,1H3;1H
InChIKeyLRKDBGXAYXJLHU-UHFFFAOYSA-N
XLogP3.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone
CID 20541332
[(3aR,6aS)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-adamantyl)methanone
CID 72163582
1-(1-Adamantyl)-2-imidazol-1-ylethanone;hydrochloride
CID 25132859
1-adamantyl-[(2R)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone
CID 71682959
1-Adamantyl-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023059
N-methyl-N-[(1-methylimidazol-2-yl)methyl]adamantane-1-carboxamide
CID 71458595
1-adamantyl-[(3R)-3-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone
CID 71682960
N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide
CID 2886018
2-(1-Adamantanyl)-1-[4-(1-ethyl-2-imidazolyl)-1-piperazinyl]-1-ethanone
CID 25284958
2-((3r,5r,7r)-adamantan-1-yl)-1-(4-(1-ethyl-1H-imidazol-2-yl)piperazin-1-yl)ethanone hydrochloride
CID 45284247
(3r,5r,7r)-N-(2-(2-methyl-1H-imidazol-1-yl)ethyl)adamantane-1-carboxamide
CID 49621091
Cyclohexyl[4-(1-methyl-2-imidazolyl)-1-piperazinyl]methanone-hydrogen chloride (1/1)
CID 71779952

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride (CID 45284178) is 2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride is Cl.Cn1ccnc1N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is LRKDBGXAYXJLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.ClH/c1-22-3-2-21-19(22)24-6-4-23(5-7-24)18(25)14-20-11-15-8-16(12-20)10-17(9-15)13-20;/h2-3,15-17H,4-14H2,1H3;1H.
What are the key properties of 2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride?
2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 378.95 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 45284178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).