1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine

C31H42N2 — CID 71457598

IUPAC1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine
SMILESCCN1CCN(CCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C31H42N2/c1-2-32-14-16-33(17-15-32)13-12-24-8-10-29(11-9-24)30(28-6-4-3-5-7-28)31-21-25-18-26(22-31)20-27(19-25)23-31/h3-11,25-27,30H,2,12-23H2,1H3
InChIKeyULRNPMQYZHBUNR-UHFFFAOYSA-N
MW442.69 g/mol
LogP6.21
Rot. Bonds7

About 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine

1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine (PubChem CID 71457598) has the molecular formula C31H42N2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine
PubChem CID71457598
Molecular FormulaC31H42N2
Molecular Weight442.69 g/mol
Exact Mass442.33
IUPAC Name1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine
SMILESCCN1CCN(CCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C31H42N2/c1-2-32-14-16-33(17-15-32)13-12-24-8-10-29(11-9-24)30(28-6-4-3-5-7-28)31-21-25-18-26(22-31)20-27(19-25)23-31/h3-11,25-27,30H,2,12-23H2,1H3
InChIKeyULRNPMQYZHBUNR-UHFFFAOYSA-N
XLogP6.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine?
The IUPAC name of 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine (CID 71457598) is 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine?
The canonical SMILES for 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine is CCN1CCN(CCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine?
The InChIKey is ULRNPMQYZHBUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2/c1-2-32-14-16-33(17-15-32)13-12-24-8-10-29(11-9-24)30(28-6-4-3-5-7-28)31-21-25-18-26(22-31)20-27(19-25)23-31/h3-11,25-27,30H,2,12-23H2,1H3.
What are the key properties of 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine?
1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine has a molecular weight of 442.69 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine is sourced from PubChem (CID 71457598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).