2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

C26H34N2O2 — CID 162677442

IUPAC2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(OCC)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1
InChIInChI=1S/C26H34N2O2/c1-4-7-19-9-10-25(30-6-3)23(16-19)24-17-20(8-5-2)15-21(26(24)29)18-28-13-11-22(27)12-14-28/h4-5,9-10,15-17,22,29H,1-2,6-8,11-14,18,27H2,3H3
InChIKeyAIOKCJKEIBIWFN-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.84
Rot. Bonds9

About 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (PubChem CID 162677442) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
PubChem CID162677442
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(OCC)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1
InChIInChI=1S/C26H34N2O2/c1-4-7-19-9-10-25(30-6-3)23(16-19)24-17-20(8-5-2)15-21(26(24)29)18-28-13-11-22(27)12-14-28/h4-5,9-10,15-17,22,29H,1-2,6-8,11-14,18,27H2,3H3
InChIKeyAIOKCJKEIBIWFN-UHFFFAOYSA-N
XLogP4.84
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The IUPAC name of 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (CID 162677442) is 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.
What is the SMILES notation for 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The canonical SMILES for 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is C=CCc1ccc(OCC)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1.
What is the InChIKey of 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The InChIKey is AIOKCJKEIBIWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-4-7-19-9-10-25(30-6-3)23(16-19)24-17-20(8-5-2)15-21(26(24)29)18-28-13-11-22(27)12-14-28/h4-5,9-10,15-17,22,29H,1-2,6-8,11-14,18,27H2,3H3.
What are the key properties of 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol has a molecular weight of 406.57 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is sourced from PubChem (CID 162677442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).