1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine

C31H44N2O — CID 57314428

IUPAC1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine
SMILESCCC(OC1(Cc2ccccc2)CC2CCC1(C)C2(C)C)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H44N2O/c1-5-28(33-20-18-32(19-21-33)24-26-14-10-7-11-15-26)34-31(22-25-12-8-6-9-13-25)23-27-16-17-30(31,4)29(27,2)3/h6-15,27-28H,5,16-24H2,1-4H3
InChIKeyFXDZBNXOIWWZKC-UHFFFAOYSA-N
MW460.71 g/mol
LogP6.38
Rot. Bonds8

About 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine

1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine (PubChem CID 57314428) has the molecular formula C31H44N2O and a molecular weight of 460.71 g/mol. Its IUPAC name is 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine
PubChem CID57314428
Molecular FormulaC31H44N2O
Molecular Weight460.71 g/mol
Exact Mass460.35
IUPAC Name1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine
SMILESCCC(OC1(Cc2ccccc2)CC2CCC1(C)C2(C)C)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H44N2O/c1-5-28(33-20-18-32(19-21-33)24-26-14-10-7-11-15-26)34-31(22-25-12-8-6-9-13-25)23-27-16-17-30(31,4)29(27,2)3/h6-15,27-28H,5,16-24H2,1-4H3
InChIKeyFXDZBNXOIWWZKC-UHFFFAOYSA-N
XLogP6.38
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine with MolForge

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate
CID 162661366
(1R,2R,3R,4R)-3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 100926382
3-[2-(Dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 134972024
3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-diethylpropan-1-amine
CID 13749831
N-[3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]-N-methylcyclohexanamine
CID 13749844
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-benzylpiperazine-1-carboxylate
CID 21562891
(1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
CID 57198787
1-(4-Benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 3404652
1-(4-Benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 3417454
(2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680147
(2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680149
1-(4-Benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol
CID 56724982

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine?
The IUPAC name of 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine (CID 57314428) is 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine?
The canonical SMILES for 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine is CCC(OC1(Cc2ccccc2)CC2CCC1(C)C2(C)C)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine?
The InChIKey is FXDZBNXOIWWZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O/c1-5-28(33-20-18-32(19-21-33)24-26-14-10-7-11-15-26)34-31(22-25-12-8-6-9-13-25)23-27-16-17-30(31,4)29(27,2)3/h6-15,27-28H,5,16-24H2,1-4H3.
What are the key properties of 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine?
1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine has a molecular weight of 460.71 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine is sourced from PubChem (CID 57314428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).