6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride

C32H36ClNO4 — CID 22128155

IUPAC6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
SMILESCl.Oc1ccc2cc(COC3CNCCC3c3ccc(OCCCOCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C32H35NO4.ClH/c34-29-12-9-27-19-25(7-8-28(27)20-29)23-37-32-21-33-16-15-31(32)26-10-13-30(14-11-26)36-18-4-17-35-22-24-5-2-1-3-6-24;/h1-3,5-14,19-20,31-34H,4,15-18,21-23H2;1H
InChIKeyJMHFASSEJRQUMA-UHFFFAOYSA-N
MW534.10 g/mol
LogP6.62
Rot. Bonds11

About 6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride

6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride (PubChem CID 22128155) has the molecular formula C32H36ClNO4 and a molecular weight of 534.10 g/mol. Its IUPAC name is 6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride.

Molecular Properties

Compound Name6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
PubChem CID22128155
Molecular FormulaC32H36ClNO4
Molecular Weight534.10 g/mol
Exact Mass533.23
IUPAC Name6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
SMILESCl.Oc1ccc2cc(COC3CNCCC3c3ccc(OCCCOCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C32H35NO4.ClH/c34-29-12-9-27-19-25(7-8-28(27)20-29)23-37-32-21-33-16-15-31(32)26-10-13-30(14-11-26)36-18-4-17-35-22-24-5-2-1-3-6-24;/h1-3,5-14,19-20,31-34H,4,15-18,21-23H2;1H
InChIKeyJMHFASSEJRQUMA-UHFFFAOYSA-N
XLogP6.62
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
CID 22126300
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467
4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22127509
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
CID 100967460
3-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-ol
CID 22127202
(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-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22128752
4-[2-[6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]morpholine
CID 22126613
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine
CID 18793416
4-[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine;hydrochloride
CID 22127050
4-[4-[3-(4-methylphenoxy)propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 140989345
4-[2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethoxymethyl]pyridine
CID 22128809

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride?
The IUPAC name of 6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride (CID 22128155) is 6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride.
What is the SMILES notation for 6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride?
The canonical SMILES for 6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride is Cl.Oc1ccc2cc(COC3CNCCC3c3ccc(OCCCOCc4ccccc4)cc3)ccc2c1.
What is the InChIKey of 6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride?
The InChIKey is JMHFASSEJRQUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4.ClH/c34-29-12-9-27-19-25(7-8-28(27)20-29)23-37-32-21-33-16-15-31(32)26-10-13-30(14-11-26)36-18-4-17-35-22-24-5-2-1-3-6-24;/h1-3,5-14,19-20,31-34H,4,15-18,21-23H2;1H.
What are the key properties of 6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride?
6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride has a molecular weight of 534.10 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride is sourced from PubChem (CID 22128155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).