1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone

C21H26Cl2N2O — CID 2948026

IUPAC1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2cc(Cl)ccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26Cl2N2O/c22-17-1-2-18(23)19(10-17)24-3-5-25(6-4-24)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2
InChIKeyRCVQVWMKUCHALV-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.86
Rot. Bonds2

About 1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone

1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone (PubChem CID 2948026) has the molecular formula C21H26Cl2N2O and a molecular weight of 393.36 g/mol. Its IUPAC name is 1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
PubChem CID2948026
Molecular FormulaC21H26Cl2N2O
Molecular Weight393.36 g/mol
Exact Mass392.14
IUPAC Name1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2cc(Cl)ccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26Cl2N2O/c22-17-1-2-18(23)19(10-17)24-3-5-25(6-4-24)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2
InChIKeyRCVQVWMKUCHALV-UHFFFAOYSA-N
XLogP4.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone (CID 2948026) is 1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone is O=C(N1CCN(c2cc(Cl)ccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone?
The InChIKey is RCVQVWMKUCHALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O/c22-17-1-2-18(23)19(10-17)24-3-5-25(6-4-24)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2.
What are the key properties of 1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone?
1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone has a molecular weight of 393.36 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2948026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).