3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate

C31H30NO4S- — CID 22128353

IUPAC3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(c2ccc(OCCSc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C31H31NO4S/c33-31(34)32-17-16-29(30(21-32)36-22-23-10-11-24-6-4-5-7-26(24)20-23)25-12-14-27(15-13-25)35-18-19-37-28-8-2-1-3-9-28/h1-15,20,29-30H,16-19,21-22H2,(H,33,34)/p-1
InChIKeyBOPLTGQXUHIQHA-UHFFFAOYSA-M
MW512.65 g/mol
LogP5.73
Rot. Bonds9

About 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate

3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 22128353) has the molecular formula C31H30NO4S- and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
PubChem CID22128353
Molecular FormulaC31H30NO4S-
Molecular Weight512.65 g/mol
Exact Mass512.19
IUPAC Name3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(c2ccc(OCCSc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C31H31NO4S/c33-31(34)32-17-16-29(30(21-32)36-22-23-10-11-24-6-4-5-7-26(24)20-23)25-12-14-27(15-13-25)35-18-19-37-28-8-2-1-3-9-28/h1-15,20,29-30H,16-19,21-22H2,(H,33,34)/p-1
InChIKeyBOPLTGQXUHIQHA-UHFFFAOYSA-M
XLogP5.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127382
4-[4-[2-(2-methoxy-2-phenylacetyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128032
4-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128440
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128
3-(naphthalen-2-ylmethoxy)-4-[4-(pyridin-2-ylcarbamoyloxy)phenyl]piperidine-1-carboxylate
CID 22126356
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine
CID 22128244
4-[4-[2-(2-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128531
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate (CID 22128353) is 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate is O=C([O-])N1CCC(c2ccc(OCCSc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is BOPLTGQXUHIQHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31NO4S/c33-31(34)32-17-16-29(30(21-32)36-22-23-10-11-24-6-4-5-7-26(24)20-23)25-12-14-27(15-13-25)35-18-19-37-28-8-2-1-3-9-28/h1-15,20,29-30H,16-19,21-22H2,(H,33,34)/p-1.
What are the key properties of 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate?
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22128353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).