1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one

C25H34N2O2 — CID 108534538

IUPAC1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C25H34N2O2/c28-23(7-6-19-4-2-1-3-5-19)26-8-10-27(11-9-26)24(29)18-25-15-20-12-21(16-25)14-22(13-20)17-25/h1-5,20-22H,6-18H2
InChIKeyXDOLKPYCPMDOPZ-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one

1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 108534538) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID108534538
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C25H34N2O2/c28-23(7-6-19-4-2-1-3-5-19)26-8-10-27(11-9-26)24(29)18-25-15-20-12-21(16-25)14-22(13-20)17-25/h1-5,20-22H,6-18H2
InChIKeyXDOLKPYCPMDOPZ-UHFFFAOYSA-N
XLogP3.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
N-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 108534238
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
CID 108534561
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 57085481
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
CID 108568029
2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572572
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545396
2-(1-adamantyl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 108753633
2-(1-adamantyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545363

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 108534538) is 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is XDOLKPYCPMDOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c28-23(7-6-19-4-2-1-3-5-19)26-8-10-27(11-9-26)24(29)18-25-15-20-12-21(16-25)14-22(13-20)17-25/h1-5,20-22H,6-18H2.
What are the key properties of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 394.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 108534538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).