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

C32H34INO3 — CID 22127509

IUPAC4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
SMILESIc1ccc(COCCCOc2ccc(C3CCNCC3OCc3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C32H34INO3/c33-29-12-7-24(8-13-29)22-35-18-3-19-36-30-14-10-27(11-15-30)31-16-17-34-21-32(31)37-23-25-6-9-26-4-1-2-5-28(26)20-25/h1-2,4-15,20,31-32,34H,3,16-19,21-23H2
InChIKeyNGLJQXQVLJKYDV-UHFFFAOYSA-N
MW607.53 g/mol
LogP7.09
Rot. Bonds11

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

4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine (PubChem CID 22127509) has the molecular formula C32H34INO3 and a molecular weight of 607.53 g/mol. Its IUPAC name is 4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine.

Molecular Properties

Compound Name4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
PubChem CID22127509
Molecular FormulaC32H34INO3
Molecular Weight607.53 g/mol
Exact Mass607.16
IUPAC Name4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
SMILESIc1ccc(COCCCOc2ccc(C3CCNCC3OCc3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C32H34INO3/c33-29-12-7-24(8-13-29)22-35-18-3-19-36-30-14-10-27(11-15-30)31-16-17-34-21-32(31)37-23-25-6-9-26-4-1-2-5-28(26)20-25/h1-2,4-15,20,31-32,34H,3,16-19,21-23H2
InChIKeyNGLJQXQVLJKYDV-UHFFFAOYSA-N
XLogP7.09
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.53
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
CID 100967460
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
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-[2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethoxymethyl]pyridine
CID 22128809
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
4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine;hydrochloride
CID 142663964
(2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol
CID 10232057
3-(naphthalen-2-ylmethoxy)-4-[4-[3-[(2-propoxyphenyl)methoxy]propoxy]phenyl]piperidine
CID 22127952

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine?
The IUPAC name of 4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine (CID 22127509) is 4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine.
What is the SMILES notation for 4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine?
The canonical SMILES for 4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine is Ic1ccc(COCCCOc2ccc(C3CCNCC3OCc3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of 4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine?
The InChIKey is NGLJQXQVLJKYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34INO3/c33-29-12-7-24(8-13-29)22-35-18-3-19-36-30-14-10-27(11-15-30)31-16-17-34-21-32(31)37-23-25-6-9-26-4-1-2-5-28(26)20-25/h1-2,4-15,20,31-32,34H,3,16-19,21-23H2.
What are the key properties of 4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine?
4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine has a molecular weight of 607.53 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine is sourced from PubChem (CID 22127509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).