1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone

C23H32N2O — CID 2941646

IUPAC1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1C
InChIInChI=1S/C23H32N2O/c1-16-3-4-21(9-17(16)2)24-5-7-25(8-6-24)22(26)23-13-18-10-19(14-23)12-20(11-18)15-23/h3-4,9,18-20H,5-8,10-15H2,1-2H3
InChIKeyOFFQYGSGJUJTNN-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.17
Rot. Bonds2

About 1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone

1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 2941646) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID2941646
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1C
InChIInChI=1S/C23H32N2O/c1-16-3-4-21(9-17(16)2)24-5-7-25(8-6-24)22(26)23-13-18-10-19(14-23)12-20(11-18)15-23/h3-4,9,18-20H,5-8,10-15H2,1-2H3
InChIKeyOFFQYGSGJUJTNN-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 2957139
1-adamantyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4205495
1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982791
1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 2948026
1-adamantyl-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731208
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 51292618
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 46585088
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108553040
1-adamantyl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339971
4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide
CID 60590333
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365770
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 46579816

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone (CID 2941646) is 1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1C.
What is the InChIKey of 1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is OFFQYGSGJUJTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O/c1-16-3-4-21(9-17(16)2)24-5-7-25(8-6-24)22(26)23-13-18-10-19(14-23)12-20(11-18)15-23/h3-4,9,18-20H,5-8,10-15H2,1-2H3.
What are the key properties of 1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?
1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 352.52 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2941646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).