[3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone

C23H32N2O — CID 2882437

IUPAC[3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCN(C)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O/c1-17-3-5-20(6-4-17)22-12-18-11-19(13-22)15-23(14-18,16-22)21(26)25-9-7-24(2)8-10-25/h3-6,18-19H,7-16H2,1-2H3
InChIKeyCMXBQJXVKBWQCN-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.61
Rot. Bonds2

About [3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone

[3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 2882437) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID2882437
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name[3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCN(C)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O/c1-17-3-5-20(6-4-17)22-12-18-11-19(13-22)15-23(14-18,16-22)21(26)25-9-7-24(2)8-10-25/h3-6,18-19H,7-16H2,1-2H3
InChIKeyCMXBQJXVKBWQCN-UHFFFAOYSA-N
XLogP3.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone (CID 2882437) is [3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(C)CC5)(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CMXBQJXVKBWQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O/c1-17-3-5-20(6-4-17)22-12-18-11-19(13-22)15-23(14-18,16-22)21(26)25-9-7-24(2)8-10-25/h3-6,18-19H,7-16H2,1-2H3.
What are the key properties of [3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone?
[3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 352.52 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-adamantyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 2882437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).