(2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

C25H40N2O2 — CID 51680147

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OCC[C@H](O)CN1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C25H40N2O2/c1-24(2)21-9-11-25(24,3)23(17-21)29-16-10-22(28)19-27-14-12-26(13-15-27)18-20-7-5-4-6-8-20/h4-8,21-23,28H,9-19H2,1-3H3/t21-,22-,23+,25+/m0/s1
InChIKeyQGLFZRGNXFHVJW-LYGMZBLVSA-N
MW400.61 g/mol
LogP3.79
Rot. Bonds8

About (2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

(2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (PubChem CID 51680147) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
PubChem CID51680147
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OCC[C@H](O)CN1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C25H40N2O2/c1-24(2)21-9-11-25(24,3)23(17-21)29-16-10-22(28)19-27-14-12-26(13-15-27)18-20-7-5-4-6-8-20/h4-8,21-23,28H,9-19H2,1-3H3/t21-,22-,23+,25+/m0/s1
InChIKeyQGLFZRGNXFHVJW-LYGMZBLVSA-N
XLogP3.79
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol with MolForge

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Related Compounds

1-Benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium
CID 23847522
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate
CID 162661366
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate
CID 162676862
CID 11958898
CID 11958898
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate
CID 162653585
Bornan-2-exo-ol, 10-(4-phenyl-1-piperidino)-
CID 42681
1-(4-(4-chlorobenzyl)piperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 18593488
1-(4-Benzyl-1-piperazinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 2867090
1-(4-Benzylpiperazin-1-yl)-3-((2-isopropyl-5-methylcyclohexyl)oxy)propan-2-ol dihydrochloride
CID 2867089
1-[Benzyl(2-hydroxyethyl)amino]-3-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-YL}oxy)propan-2-OL hydrochloride
CID 18593458
3-(2-bornanyloxy)-1-[N-benzyl(2-hydroxyethyl)amino]-2-propanol
CID 18593459
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol hydrochloride
CID 18593474

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The IUPAC name of (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) is (2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is CC1(C)[C@H]2CC[C@]1(C)[C@H](OCC[C@H](O)CN1CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The InChIKey is QGLFZRGNXFHVJW-LYGMZBLVSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-24(2)21-9-11-25(24,3)23(17-21)29-16-10-22(28)19-27-14-12-26(13-15-27)18-20-7-5-4-6-8-20/h4-8,21-23,28H,9-19H2,1-3H3/t21-,22-,23+,25+/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
(2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol has a molecular weight of 400.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is sourced from PubChem (CID 51680147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).