(3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol

C21H28N2O2 — CID 56740874

IUPAC(3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol
SMILESCCOc1ccc(CN2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cn1
InChIInChI=1S/C21H28N2O2/c1-3-25-20-10-9-18(14-22-20)15-23-12-11-21(2,24)19(16-23)13-17-7-5-4-6-8-17/h4-10,14,19,24H,3,11-13,15-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyUBKDMUHLFXFYLC-PZJWPPBQSA-N
MW340.47 g/mol
LogP3.30
Rot. Bonds6

About (3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol

(3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol (PubChem CID 56740874) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol
PubChem CID56740874
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol
SMILESCCOc1ccc(CN2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cn1
InChIInChI=1S/C21H28N2O2/c1-3-25-20-10-9-18(14-22-20)15-23-12-11-21(2,24)19(16-23)13-17-7-5-4-6-8-17/h4-10,14,19,24H,3,11-13,15-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyUBKDMUHLFXFYLC-PZJWPPBQSA-N
XLogP3.30
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol?
The IUPAC name of (3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol (CID 56740874) is (3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol is CCOc1ccc(CN2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cn1.
What is the InChIKey of (3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol?
The InChIKey is UBKDMUHLFXFYLC-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-25-20-10-9-18(14-22-20)15-23-12-11-21(2,24)19(16-23)13-17-7-5-4-6-8-17/h4-10,14,19,24H,3,11-13,15-16H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of (3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol?
(3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol has a molecular weight of 340.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 56740874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).