4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide

C23H33N3O — CID 2946759

IUPAC4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(NC(=O)N5CCN(C)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C23H33N3O/c1-17-3-5-20(6-4-17)22-12-18-11-19(13-22)15-23(14-18,16-22)24-21(27)26-9-7-25(2)8-10-26/h3-6,18-19H,7-16H2,1-2H3,(H,24,27)
InChIKeyHTHMHMCMLGKYFL-UHFFFAOYSA-N
MW367.54 g/mol
LogP3.54
Rot. Bonds2

About 4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide

4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide (PubChem CID 2946759) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide
PubChem CID2946759
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(NC(=O)N5CCN(C)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C23H33N3O/c1-17-3-5-20(6-4-17)22-12-18-11-19(13-22)15-23(14-18,16-22)24-21(27)26-9-7-25(2)8-10-26/h3-6,18-19H,7-16H2,1-2H3,(H,24,27)
InChIKeyHTHMHMCMLGKYFL-UHFFFAOYSA-N
XLogP3.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide (CID 2946759) is 4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide is Cc1ccc(C23CC4CC(CC(NC(=O)N5CCN(C)CC5)(C4)C2)C3)cc1.
What is the InChIKey of 4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide?
The InChIKey is HTHMHMCMLGKYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O/c1-17-3-5-20(6-4-17)22-12-18-11-19(13-22)15-23(14-18,16-22)24-21(27)26-9-7-25(2)8-10-26/h3-6,18-19H,7-16H2,1-2H3,(H,24,27).
What are the key properties of 4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide?
4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide has a molecular weight of 367.54 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]piperazine-1-carboxamide is sourced from PubChem (CID 2946759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).