[4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone

C25H36N2O2 — CID 42921990

IUPAC[4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone
SMILESCOCCN1CCN(C(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)CC1
InChIInChI=1S/C25H36N2O2/c1-19-3-5-22(6-4-19)24-14-20-13-21(15-24)17-25(16-20,18-24)23(28)27-9-7-26(8-10-27)11-12-29-2/h3-6,20-21H,7-18H2,1-2H3
InChIKeyBSZOCOACUXDBOE-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.62
Rot. Bonds5

About [4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone

[4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone (PubChem CID 42921990) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is [4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone
PubChem CID42921990
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name[4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone
SMILESCOCCN1CCN(C(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)CC1
InChIInChI=1S/C25H36N2O2/c1-19-3-5-22(6-4-19)24-14-20-13-21(15-24)17-25(16-20,18-24)23(28)27-9-7-26(8-10-27)11-12-29-2/h3-6,20-21H,7-18H2,1-2H3
InChIKeyBSZOCOACUXDBOE-UHFFFAOYSA-N
XLogP3.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone?
The IUPAC name of [4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone (CID 42921990) is [4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone.
What is the SMILES notation for [4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone?
The canonical SMILES for [4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone is COCCN1CCN(C(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)CC1.
What is the InChIKey of [4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone?
The InChIKey is BSZOCOACUXDBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-19-3-5-22(6-4-19)24-14-20-13-21(15-24)17-25(16-20,18-24)23(28)27-9-7-26(8-10-27)11-12-29-2/h3-6,20-21H,7-18H2,1-2H3.
What are the key properties of [4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone?
[4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone has a molecular weight of 396.58 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)piperazin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone is sourced from PubChem (CID 42921990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).