1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine

C36H52N4O2 — CID 155512723

IUPAC1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine
SMILESCN1CCN(CCOc2ccc(C3(c4ccc(OCCN5CCN(C)CC5)cc4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C36H52N4O2/c1-37-11-15-39(16-12-37)19-21-41-34-7-3-30(4-8-34)36(32-24-28-23-29(26-32)27-33(36)25-28)31-5-9-35(10-6-31)42-22-20-40-17-13-38(2)14-18-40/h3-10,28-29,32-33H,11-27H2,1-2H3
InChIKeyXPQRYCSSESXVBB-UHFFFAOYSA-N
MW572.84 g/mol
LogP4.68
Rot. Bonds10

About 1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine

1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine (PubChem CID 155512723) has the molecular formula C36H52N4O2 and a molecular weight of 572.84 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine
PubChem CID155512723
Molecular FormulaC36H52N4O2
Molecular Weight572.84 g/mol
Exact Mass572.41
IUPAC Name1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine
SMILESCN1CCN(CCOc2ccc(C3(c4ccc(OCCN5CCN(C)CC5)cc4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C36H52N4O2/c1-37-11-15-39(16-12-37)19-21-41-34-7-3-30(4-8-34)36(32-24-28-23-29(26-32)27-33(36)25-28)31-5-9-35(10-6-31)42-22-20-40-17-13-38(2)14-18-40/h3-10,28-29,32-33H,11-27H2,1-2H3
InChIKeyXPQRYCSSESXVBB-UHFFFAOYSA-N
XLogP4.68
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.84
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine?
The IUPAC name of 1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine (CID 155512723) is 1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine is CN1CCN(CCOc2ccc(C3(c4ccc(OCCN5CCN(C)CC5)cc4)C4CC5CC(C4)CC3C5)cc2)CC1.
What is the InChIKey of 1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine?
The InChIKey is XPQRYCSSESXVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O2/c1-37-11-15-39(16-12-37)19-21-41-34-7-3-30(4-8-34)36(32-24-28-23-29(26-32)27-33(36)25-28)31-5-9-35(10-6-31)42-22-20-40-17-13-38(2)14-18-40/h3-10,28-29,32-33H,11-27H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine?
1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine has a molecular weight of 572.84 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-adamantyl]phenoxy]ethyl]piperazine is sourced from PubChem (CID 155512723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).