1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane

C36H56N2O — CID 91207108

IUPAC1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane
SMILESCC.CC.CC(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H44N2O.2C2H6/c1-25(32-21-26-18-27(22-32)20-28(19-26)23-32)24-34-14-12-33(13-15-34)16-17-35-31(29-8-4-2-5-9-29)30-10-6-3-7-11-30;2*1-2/h2-11,25-28,31H,12-24H2,1H3;2*1-2H3
InChIKeyQJDLOZFQWBYGAT-UHFFFAOYSA-N
MW532.86 g/mol
LogP8.32
Rot. Bonds9

About 1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane

1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane (PubChem CID 91207108) has the molecular formula C36H56N2O and a molecular weight of 532.86 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane.

Molecular Properties

Compound Name1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane
PubChem CID91207108
Molecular FormulaC36H56N2O
Molecular Weight532.86 g/mol
Exact Mass532.44
IUPAC Name1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane
SMILESCC.CC.CC(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H44N2O.2C2H6/c1-25(32-21-26-18-27(22-32)20-28(19-26)23-32)24-34-14-12-33(13-15-34)16-17-35-31(29-8-4-2-5-9-29)30-10-6-3-7-11-30;2*1-2/h2-11,25-28,31H,12-24H2,1H3;2*1-2H3
InChIKeyQJDLOZFQWBYGAT-UHFFFAOYSA-N
XLogP8.32
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol
CID 18740019
(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
1-[1-(2-benzhydryloxyethyl)piperidin-4-yl]ethanol
CID 111114119
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane
CID 91244751
1-(2-benzhydryloxyethyl)piperazine chloride
CID 53314194
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
1-(2-benzhydryloxyethyl)-4-benzylpiperidine
CID 127026610
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
CID 54584728
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
1-(2-benzhydryloxyethyl)-4-(3-phenylbut-3-enyl)piperazine
CID 24825327
1-[2-[4-[1-adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine;dihydrochloride
CID 71514045

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane?
The IUPAC name of 1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane (CID 91207108) is 1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane.
What is the SMILES notation for 1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane?
The canonical SMILES for 1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane is CC.CC.CC(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane?
The InChIKey is QJDLOZFQWBYGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O.2C2H6/c1-25(32-21-26-18-27(22-32)20-28(19-26)23-32)24-34-14-12-33(13-15-34)16-17-35-31(29-8-4-2-5-9-29)30-10-6-3-7-11-30;2*1-2/h2-11,25-28,31H,12-24H2,1H3;2*1-2H3.
What are the key properties of 1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane?
1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane has a molecular weight of 532.86 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane is sourced from PubChem (CID 91207108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).