1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C21H27ClN2O — CID 2955988

IUPAC1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27ClN2O/c22-18-3-1-2-4-19(18)23-5-7-24(8-6-23)20(25)21-12-15-9-16(13-21)11-17(10-15)14-21/h1-4,15-17H,5-14H2
InChIKeyCCWBFMCYWDUFEF-UHFFFAOYSA-N
MW358.91 g/mol
LogP4.20
Rot. Bonds2

About 1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone

1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 2955988) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID2955988
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27ClN2O/c22-18-3-1-2-4-19(18)23-5-7-24(8-6-23)20(25)21-12-15-9-16(13-21)11-17(10-15)14-21/h1-4,15-17H,5-14H2
InChIKeyCCWBFMCYWDUFEF-UHFFFAOYSA-N
XLogP4.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-adamantyl-[4-(2-chlorophenyl)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

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 2955988) is 1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone is O=C(N1CCN(c2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is CCWBFMCYWDUFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O/c22-18-3-1-2-4-19(18)23-5-7-24(8-6-23)20(25)21-12-15-9-16(13-21)11-17(10-15)14-21/h1-4,15-17H,5-14H2.
What are the key properties of 1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 358.91 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2955988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).