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

C23H30N2O3 — CID 46570300

IUPAC2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C3C4CC5CC(C4)CC3C5)CC2)cc1
InChIInChI=1S/C23H30N2O3/c1-28-20-4-2-17(3-5-20)22(26)24-6-8-25(9-7-24)23(27)21-18-11-15-10-16(13-18)14-19(21)12-15/h2-5,15-16,18-19,21H,6-14H2,1H3
InChIKeyDWZVITZBDSFSKQ-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.05
Rot. Bonds3

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

2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone (PubChem CID 46570300) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
PubChem CID46570300
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C3C4CC5CC(C4)CC3C5)CC2)cc1
InChIInChI=1S/C23H30N2O3/c1-28-20-4-2-17(3-5-20)22(26)24-6-8-25(9-7-24)23(27)21-18-11-15-10-16(13-18)14-19(21)12-15/h2-5,15-16,18-19,21H,6-14H2,1H3
InChIKeyDWZVITZBDSFSKQ-UHFFFAOYSA-N
XLogP3.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
The IUPAC name of 2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone (CID 46570300) is 2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for 2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(C(=O)C3C4CC5CC(C4)CC3C5)CC2)cc1.
What is the InChIKey of 2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
The InChIKey is DWZVITZBDSFSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-28-20-4-2-17(3-5-20)22(26)24-6-8-25(9-7-24)23(27)21-18-11-15-10-16(13-18)14-19(21)12-15/h2-5,15-16,18-19,21H,6-14H2,1H3.
What are the key properties of 2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone has a molecular weight of 382.50 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46570300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).