1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one

C26H38N2O — CID 19590985

IUPAC1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(CCC(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1
InChIInChI=1S/C26H38N2O/c1-18(2)22-6-3-19(4-7-22)5-8-25(29)27-9-11-28(12-10-27)26-23-14-20-13-21(16-23)17-24(26)15-20/h3-4,6-7,18,20-21,23-24,26H,5,8-17H2,1-2H3
InChIKeySLOBXRUATQBZCZ-UHFFFAOYSA-N
MW394.60 g/mol
LogP4.71
Rot. Bonds5

About 1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one

1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 19590985) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID19590985
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(CCC(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1
InChIInChI=1S/C26H38N2O/c1-18(2)22-6-3-19(4-7-22)5-8-25(29)27-9-11-28(12-10-27)26-23-14-20-13-21(16-23)17-24(26)15-20/h3-4,6-7,18,20-21,23-24,26H,5,8-17H2,1-2H3
InChIKeySLOBXRUATQBZCZ-UHFFFAOYSA-N
XLogP4.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-cyclopentylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774449
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774407
N-phenyl-4-[3-(4-propan-2-ylphenyl)propanoyl]piperazine-1-carboxamide
CID 110366046
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 46489797
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 95283468
1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 155954520
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-propan-2-ylphenyl)propanamide
CID 41455014
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
3-(4-aminophenyl)-1-(4-cyclopropylpiperazin-1-yl)propan-1-one
CID 61116139
tert-butyl N-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 55868243
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one (CID 19590985) is 1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one is CC(C)c1ccc(CCC(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1.
What is the InChIKey of 1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is SLOBXRUATQBZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-18(2)22-6-3-19(4-7-22)5-8-25(29)27-9-11-28(12-10-27)26-23-14-20-13-21(16-23)17-24(26)15-20/h3-4,6-7,18,20-21,23-24,26H,5,8-17H2,1-2H3.
What are the key properties of 1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 394.60 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 19590985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).