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

C31H44Cl2N2 — CID 71514045

IUPAC1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride
SMILESCCN1CCN(CCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1.Cl.Cl
InChIInChI=1S/C31H42N2.2ClH/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;2*1H
InChIKeyRQGXRGGTKVEEGB-UHFFFAOYSA-N
MW515.61 g/mol
LogP7.06
Rot. Bonds7

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

1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride (PubChem CID 71514045) has the molecular formula C31H44Cl2N2 and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride
PubChem CID71514045
Molecular FormulaC31H44Cl2N2
Molecular Weight515.61 g/mol
Exact Mass514.29
IUPAC Name1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride
SMILESCCN1CCN(CCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1.Cl.Cl
InChIInChI=1S/C31H42N2.2ClH/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;2*1H
InChIKeyRQGXRGGTKVEEGB-UHFFFAOYSA-N
XLogP7.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 57.06
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;dihydrochloride?
The IUPAC name of 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride (CID 71514045) is 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride.
What is the SMILES notation for 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride?
The canonical SMILES for 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride is CCN1CCN(CCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride?
The InChIKey is RQGXRGGTKVEEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2.2ClH/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;2*1H.
What are the key properties of 1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride?
1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride has a molecular weight of 515.61 g/mol, XLogP of 7.06, 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;dihydrochloride is sourced from PubChem (CID 71514045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).