3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine

C25H35N3O2 — CID 46191208

IUPAC3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine
SMILESc1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCCN4)c3)CC2)cc1
InChIInChI=1S/C25H35N3O2/c1-2-6-22(7-3-1)19-29-15-11-21-9-13-28(14-10-21)24-16-25(18-26-17-24)30-20-23-8-4-5-12-27-23/h1-3,6-7,16-18,21,23,27H,4-5,8-15,19-20H2/t23-/m0/s1
InChIKeyXIZMBAYIQPYTBC-QHCPKHFHSA-N
MW409.57 g/mol
LogP4.43
Rot. Bonds9

About 3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine

3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine (PubChem CID 46191208) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine
PubChem CID46191208
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine
SMILESc1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCCN4)c3)CC2)cc1
InChIInChI=1S/C25H35N3O2/c1-2-6-22(7-3-1)19-29-15-11-21-9-13-28(14-10-21)24-16-25(18-26-17-24)30-20-23-8-4-5-12-27-23/h1-3,6-7,16-18,21,23,27H,4-5,8-15,19-20H2/t23-/m0/s1
InChIKeyXIZMBAYIQPYTBC-QHCPKHFHSA-N
XLogP4.43
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.43
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-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine?
The IUPAC name of 3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine (CID 46191208) is 3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine?
The canonical SMILES for 3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine is c1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCCN4)c3)CC2)cc1.
What is the InChIKey of 3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine?
The InChIKey is XIZMBAYIQPYTBC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-2-6-22(7-3-1)19-29-15-11-21-9-13-28(14-10-21)24-16-25(18-26-17-24)30-20-23-8-4-5-12-27-23/h1-3,6-7,16-18,21,23,27H,4-5,8-15,19-20H2/t23-/m0/s1.
What are the key properties of 3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine?
3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine has a molecular weight of 409.57 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 46191208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).