3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine

C26H30N2O3 — CID 126676929

IUPAC3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine
SMILESc1ccc(COCCOc2ccc([C@H]3CCNC[C@@H]3COc3cccnc3)cc2)cc1
InChIInChI=1S/C26H30N2O3/c1-2-5-21(6-3-1)19-29-15-16-30-24-10-8-22(9-11-24)26-12-14-28-17-23(26)20-31-25-7-4-13-27-18-25/h1-11,13,18,23,26,28H,12,14-17,19-20H2/t23-,26-/m1/s1
InChIKeyWEBJRSLEBAJWAM-ZEQKJWHPSA-N
MW418.54 g/mol
LogP4.45
Rot. Bonds10

About 3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine

3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine (PubChem CID 126676929) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine
PubChem CID126676929
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine
SMILESc1ccc(COCCOc2ccc([C@H]3CCNC[C@@H]3COc3cccnc3)cc2)cc1
InChIInChI=1S/C26H30N2O3/c1-2-5-21(6-3-1)19-29-15-16-30-24-10-8-22(9-11-24)26-12-14-28-17-23(26)20-31-25-7-4-13-27-18-25/h1-11,13,18,23,26,28H,12,14-17,19-20H2/t23-,26-/m1/s1
InChIKeyWEBJRSLEBAJWAM-ZEQKJWHPSA-N
XLogP4.45
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine?
The IUPAC name of 3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine (CID 126676929) is 3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine.
What is the SMILES notation for 3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine?
The canonical SMILES for 3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine is c1ccc(COCCOc2ccc([C@H]3CCNC[C@@H]3COc3cccnc3)cc2)cc1.
What is the InChIKey of 3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine?
The InChIKey is WEBJRSLEBAJWAM-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-2-5-21(6-3-1)19-29-15-16-30-24-10-8-22(9-11-24)26-12-14-28-17-23(26)20-31-25-7-4-13-27-18-25/h1-11,13,18,23,26,28H,12,14-17,19-20H2/t23-,26-/m1/s1.
What are the key properties of 3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine?
3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine has a molecular weight of 418.54 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine is sourced from PubChem (CID 126676929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).