(2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine

C37H35NO — CID 134952693

IUPAC(2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine
SMILESC=C[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H35NO/c1-2-36(38(28-31-18-8-3-9-19-31)29-32-20-10-4-11-21-32)30-39-37(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h2-27,36H,1,28-30H2/t36-/m1/s1
InChIKeyIBPUXGINITYQHJ-PSXMRANNSA-N
MW509.69 g/mol
LogP8.25
Rot. Bonds12

About (2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine

(2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine (PubChem CID 134952693) has the molecular formula C37H35NO and a molecular weight of 509.69 g/mol. Its IUPAC name is (2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine.

Molecular Properties

Compound Name(2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine
PubChem CID134952693
Molecular FormulaC37H35NO
Molecular Weight509.69 g/mol
Exact Mass509.27
IUPAC Name(2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine
SMILESC=C[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H35NO/c1-2-36(38(28-31-18-8-3-9-19-31)29-32-20-10-4-11-21-32)30-39-37(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h2-27,36H,1,28-30H2/t36-/m1/s1
InChIKeyIBPUXGINITYQHJ-PSXMRANNSA-N
XLogP8.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzhydryl-4-ethoxy-4-phenylpiperidine
CID 10022129
1-Benzhydryl-4-methoxy-4-phenylpiperidine
CID 10043898
1-Benzhydryl-4-phenyl-4-propoxypiperidine
CID 10317947
1-Benzhydryl-4-(benzyloxy)-4-phenylpiperidine
CID 10388166
2-Morpholino-1,1,2-triphenylethanol
CID 46885513
(2S,5R)-1,4-Bis-(2-benzhydryloxy-ethyl)-2,5-dimethyl-piperazine
CID 10650002
(2-Benzhydryloxy-ethyl)-[1-(3-phenyl-propyl)-piperidin-4-yl]-amine
CID 10003490
(2-Benzhydryloxy-ethyl)-(1-benzyl-piperidin-4-yl)-amine
CID 10525046
[1-(2-Benzhydryloxy-ethyl)-piperidin-4-yl]-methyl-(3-phenyl-propyl)-amine
CID 10813109
1-(2-Benzhydryloxy-ethyl)-4-naphthalen-1-ylmethyl-piperazine
CID 10646601
(+/-)-2-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-yl]-2-phenyl-ethanol
CID 10862638
1-(2-Benzhydryloxyethyl)-4-benzylpiperazine
CID 127026611

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine?
The IUPAC name of (2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine (CID 134952693) is (2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine.
What is the SMILES notation for (2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine?
The canonical SMILES for (2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine is C=C[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine?
The InChIKey is IBPUXGINITYQHJ-PSXMRANNSA-N. The full InChI is InChI=1S/C37H35NO/c1-2-36(38(28-31-18-8-3-9-19-31)29-32-20-10-4-11-21-32)30-39-37(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h2-27,36H,1,28-30H2/t36-/m1/s1.
What are the key properties of (2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine?
(2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine has a molecular weight of 509.69 g/mol, XLogP of 8.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dibenzyl-1-trityloxybut-3-en-2-amine is sourced from PubChem (CID 134952693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).