(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine

C31H33NO3 — CID 100967460

IUPAC(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
SMILESc1ccc(OCCOCc2ccc([C@@H]3CCNC[C@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C31H33NO3/c1-2-8-29(9-3-1)34-19-18-33-22-24-10-14-27(15-11-24)30-16-17-32-21-31(30)35-23-25-12-13-26-6-4-5-7-28(26)20-25/h1-15,20,30-32H,16-19,21-23H2/t30-,31+/m0/s1
InChIKeyCVQOAVLAQRKSIT-IOWSJCHKSA-N
MW467.61 g/mol
LogP6.10
Rot. Bonds10

About (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine

(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine (PubChem CID 100967460) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine.

Molecular Properties

Compound Name(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
PubChem CID100967460
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
SMILESc1ccc(OCCOCc2ccc([C@@H]3CCNC[C@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C31H33NO3/c1-2-8-29(9-3-1)34-19-18-33-22-24-10-14-27(15-11-24)30-16-17-32-21-31(30)35-23-25-12-13-26-6-4-5-7-28(26)20-25/h1-15,20,30-32H,16-19,21-23H2/t30-,31+/m0/s1
InChIKeyCVQOAVLAQRKSIT-IOWSJCHKSA-N
XLogP6.10
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467
4-[2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethoxymethyl]pyridine
CID 22128809
4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22127509
3-(naphthalen-2-ylmethoxy)-4-[4-[2-(piperidin-4-ylmethoxy)ethoxy]phenyl]piperidine
CID 139787520
7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
CID 22126300
6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
CID 22128155
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine
CID 22128244
4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22128752
4-[4-[3-(4-methylphenoxy)propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 140989345
(2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol
CID 10232057
4-[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine;hydrochloride
CID 22127050
4-[4-[3-[(2,4-dimethylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22126538

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine?
The IUPAC name of (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine (CID 100967460) is (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine.
What is the SMILES notation for (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine?
The canonical SMILES for (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine is c1ccc(OCCOCc2ccc([C@@H]3CCNC[C@H]3OCc3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine?
The InChIKey is CVQOAVLAQRKSIT-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H33NO3/c1-2-8-29(9-3-1)34-19-18-33-22-24-10-14-27(15-11-24)30-16-17-32-21-31(30)35-23-25-12-13-26-6-4-5-7-28(26)20-25/h1-15,20,30-32H,16-19,21-23H2/t30-,31+/m0/s1.
What are the key properties of (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine?
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine has a molecular weight of 467.61 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine is sourced from PubChem (CID 100967460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).