1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine

C40H42N2O2 — CID 118166318

IUPAC1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine
SMILESc1ccc(COC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C40H42N2O2/c1-6-16-34(17-7-1)30-41-26-28-42(29-27-41)31-39(43-32-35-18-8-2-9-19-35)33-44-40(36-20-10-3-11-21-36,37-22-12-4-13-23-37)38-24-14-5-15-25-38/h1-25,39H,26-33H2
InChIKeyBWZMFQBPQZDVTH-UHFFFAOYSA-N
MW582.79 g/mol
LogP7.40
Rot. Bonds13

About 1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine

1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine (PubChem CID 118166318) has the molecular formula C40H42N2O2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine.

Molecular Properties

Compound Name1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine
PubChem CID118166318
Molecular FormulaC40H42N2O2
Molecular Weight582.79 g/mol
Exact Mass582.32
IUPAC Name1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine
SMILESc1ccc(COC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C40H42N2O2/c1-6-16-34(17-7-1)30-41-26-28-42(29-27-41)31-39(43-32-35-18-8-2-9-19-35)33-44-40(36-20-10-3-11-21-36,37-22-12-4-13-23-37)38-24-14-5-15-25-38/h1-25,39H,26-33H2
InChIKeyBWZMFQBPQZDVTH-UHFFFAOYSA-N
XLogP7.40
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylmethoxy-3-trityloxypropyl)piperazine
CID 123176506
1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine
CID 21472273
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(2R)-1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 7746132
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 4224882
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
1-(4-benzylpiperazin-1-yl)propane-2-thiol
CID 88685831
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
CID 21237584
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
(2S)-1-phenylmethoxy-3-trityloxypropan-2-ol
CID 11582634
2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)ethanol
CID 71683705

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine?
The IUPAC name of 1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine (CID 118166318) is 1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine.
What is the SMILES notation for 1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine?
The canonical SMILES for 1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine is c1ccc(COC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine?
The InChIKey is BWZMFQBPQZDVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O2/c1-6-16-34(17-7-1)30-41-26-28-42(29-27-41)31-39(43-32-35-18-8-2-9-19-35)33-44-40(36-20-10-3-11-21-36,37-22-12-4-13-23-37)38-24-14-5-15-25-38/h1-25,39H,26-33H2.
What are the key properties of 1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine?
1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine has a molecular weight of 582.79 g/mol, XLogP of 7.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine is sourced from PubChem (CID 118166318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).