1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone

C23H32N2O — CID 2957139

IUPAC1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
SMILESCCc1ccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C23H32N2O/c1-2-17-3-5-21(6-4-17)24-7-9-25(10-8-24)22(26)23-14-18-11-19(15-23)13-20(12-18)16-23/h3-6,18-20H,2,7-16H2,1H3
InChIKeySPVCSGJFVXUYCY-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.11
Rot. Bonds3

About 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone

1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone (PubChem CID 2957139) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
PubChem CID2957139
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
SMILESCCc1ccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C23H32N2O/c1-2-17-3-5-21(6-4-17)24-7-9-25(10-8-24)22(26)23-14-18-11-19(15-23)13-20(12-18)16-23/h3-6,18-20H,2,7-16H2,1H3
InChIKeySPVCSGJFVXUYCY-UHFFFAOYSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-adamantyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4205495
1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 2941646
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365770
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 55591893
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 32772042
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
[2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone
CID 71128931
1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 2948026
[(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 8921785
1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone
CID 110657845
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 46585088

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone (CID 2957139) is 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone is CCc1ccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone?
The InChIKey is SPVCSGJFVXUYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O/c1-2-17-3-5-21(6-4-17)24-7-9-25(10-8-24)22(26)23-14-18-11-19(15-23)13-20(12-18)16-23/h3-6,18-20H,2,7-16H2,1H3.
What are the key properties of 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone?
1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone has a molecular weight of 352.52 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2957139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).