1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol

C24H38N2O5 — CID 26315056

About 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol

1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol (PubChem CID 26315056) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
• PubChem CID: 26315056
• Molecular Formula: C24H38N2O5
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.28
• IUPAC Name: 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
• SMILES: C=CCC(O)(CC=C)CNCc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(OC)c1
• InChI: InChI=1S/C24H38N2O5/c1-4-10-24(29,11-5-2)18-25-15-19-6-7-22(23(14-19)30-3)31-17-21(28)16-26-12-8-20(27)9-13-26/h4-7,14,20-21,25,27-29H,1-2,8-13,15-18H2,3H3/t21-/m0/s1
• InChIKey: DXHBEDXRLVHWFB-NRFANRHFSA-N
• XLogP: 1.86
• TPSA: 94.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol?

The IUPAC name of 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol (CID 26315056) is 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol.

What is the SMILES notation for 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol?

The canonical SMILES for 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol is C=CCC(O)(CC=C)CNCc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(OC)c1.

What is the InChIKey of 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol?

The InChIKey is DXHBEDXRLVHWFB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H38N2O5/c1-4-10-24(29,11-5-2)18-25-15-19-6-7-22(23(14-19)30-3)31-17-21(28)16-26-12-8-20(27)9-13-26/h4-7,14,20-21,25,27-29H,1-2,8-13,15-18H2,3H3/t21-/m0/s1.

What are the key properties of 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol?

1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol has a molecular weight of 434.58 g/mol, XLogP of 1.86, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 26315056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).