4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine

C33H37NO3 — CID 22128752

IUPAC4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
SMILESCc1cccc(COCCCOc2ccc(C3CCNCC3OCc3ccc4ccccc4c3)cc2)c1
InChIInChI=1S/C33H37NO3/c1-25-6-4-7-26(20-25)23-35-18-5-19-36-31-14-12-29(13-15-31)32-16-17-34-22-33(32)37-24-27-10-11-28-8-2-3-9-30(28)21-27/h2-4,6-15,20-21,32-34H,5,16-19,22-24H2,1H3
InChIKeyBBUMSMPBGZEWMC-UHFFFAOYSA-N
MW495.66 g/mol
LogP6.80
Rot. Bonds11

About 4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine

4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine (PubChem CID 22128752) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is 4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine.

Molecular Properties

Compound Name4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
PubChem CID22128752
Molecular FormulaC33H37NO3
Molecular Weight495.66 g/mol
Exact Mass495.28
IUPAC Name4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
SMILESCc1cccc(COCCCOc2ccc(C3CCNCC3OCc3ccc4ccccc4c3)cc2)c1
InChIInChI=1S/C33H37NO3/c1-25-6-4-7-26(20-25)23-35-18-5-19-36-31-14-12-29(13-15-31)32-16-17-34-22-33(32)37-24-27-10-11-28-8-2-3-9-30(28)21-27/h2-4,6-15,20-21,32-34H,5,16-19,22-24H2,1H3
InChIKeyBBUMSMPBGZEWMC-UHFFFAOYSA-N
XLogP6.80
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.80
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-[4-[3-(4-methylphenoxy)propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 140989345
4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22127509
4-[4-[3-[(2,4-dimethylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22126538
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
CID 100967460
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
4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine;hydrochloride
CID 142663964
4-[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine;hydrochloride
CID 22127050
4-[2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethoxymethyl]pyridine
CID 22128809
3-(naphthalen-2-ylmethoxy)-4-[4-[3-[(2-propoxyphenyl)methoxy]propoxy]phenyl]piperidine
CID 22127952
(2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol
CID 10232057

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine?
The IUPAC name of 4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine (CID 22128752) is 4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine.
What is the SMILES notation for 4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine?
The canonical SMILES for 4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine is Cc1cccc(COCCCOc2ccc(C3CCNCC3OCc3ccc4ccccc4c3)cc2)c1.
What is the InChIKey of 4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine?
The InChIKey is BBUMSMPBGZEWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO3/c1-25-6-4-7-26(20-25)23-35-18-5-19-36-31-14-12-29(13-15-31)32-16-17-34-22-33(32)37-24-27-10-11-28-8-2-3-9-30(28)21-27/h2-4,6-15,20-21,32-34H,5,16-19,22-24H2,1H3.
What are the key properties of 4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine?
4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine has a molecular weight of 495.66 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine is sourced from PubChem (CID 22128752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).