1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione

C21H32N2O3 — CID 108534561

IUPAC1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H32N2O3/c1-15(24)2-3-19(25)22-4-6-23(7-5-22)20(26)14-21-11-16-8-17(12-21)10-18(9-16)13-21/h16-18H,2-14H2,1H3
InChIKeyVQQICJZXCSOQOQ-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione

1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione (PubChem CID 108534561) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
PubChem CID108534561
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H32N2O3/c1-15(24)2-3-19(25)22-4-6-23(7-5-22)20(26)14-21-11-16-8-17(12-21)10-18(9-16)13-21/h16-18H,2-14H2,1H3
InChIKeyVQQICJZXCSOQOQ-UHFFFAOYSA-N
XLogP2.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545396
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
CID 108568029
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534519
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 108534538
2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
CID 127110191
2-(1-adamantyl)-1-(4-aminopiperidin-1-yl)ethanone;hydrochloride
CID 119374560
2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545367
1-(1-adamantyl)propan-2-one;methane
CID 157057031
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
1-[2-(1-adamantyl)acetyl]piperidine-4-carbonitrile
CID 49064669
2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108545393
2-(1-adamantyl)-N-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 55976680

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione (CID 108534561) is 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione?
The InChIKey is VQQICJZXCSOQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(24)2-3-19(25)22-4-6-23(7-5-22)20(26)14-21-11-16-8-17(12-21)10-18(9-16)13-21/h16-18H,2-14H2,1H3.
What are the key properties of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione?
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione has a molecular weight of 360.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 108534561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).