4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide

C26H34N2O6 — CID 167993658

IUPAC4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
SMILESNC(=O)c1ccc(OCCNC[C@H](O)COc2ccc3c(c2)OC[C@@H](CCCC2CC2)O3)cc1
InChIInChI=1S/C26H34N2O6/c27-26(30)19-6-8-21(9-7-19)31-13-12-28-15-20(29)16-32-22-10-11-24-25(14-22)33-17-23(34-24)3-1-2-18-4-5-18/h6-11,14,18,20,23,28-29H,1-5,12-13,15-17H2,(H2,27,30)/t20-,23+/m0/s1
InChIKeyKCULGNGHWNHUQW-NZQKXSOJSA-N
MW470.57 g/mol
LogP2.91
Rot. Bonds14

About 4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide

4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide (PubChem CID 167993658) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide.

Molecular Properties

Compound Name4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
PubChem CID167993658
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
SMILESNC(=O)c1ccc(OCCNC[C@H](O)COc2ccc3c(c2)OC[C@@H](CCCC2CC2)O3)cc1
InChIInChI=1S/C26H34N2O6/c27-26(30)19-6-8-21(9-7-19)31-13-12-28-15-20(29)16-32-22-10-11-24-25(14-22)33-17-23(34-24)3-1-2-18-4-5-18/h6-11,14,18,20,23,28-29H,1-5,12-13,15-17H2,(H2,27,30)/t20-,23+/m0/s1
InChIKeyKCULGNGHWNHUQW-NZQKXSOJSA-N
XLogP2.91
TPSA112.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide?
The IUPAC name of 4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide (CID 167993658) is 4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide.
What is the SMILES notation for 4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide?
The canonical SMILES for 4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide is NC(=O)c1ccc(OCCNC[C@H](O)COc2ccc3c(c2)OC[C@@H](CCCC2CC2)O3)cc1.
What is the InChIKey of 4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide?
The InChIKey is KCULGNGHWNHUQW-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H34N2O6/c27-26(30)19-6-8-21(9-7-19)31-13-12-28-15-20(29)16-32-22-10-11-24-25(14-22)33-17-23(34-24)3-1-2-18-4-5-18/h6-11,14,18,20,23,28-29H,1-5,12-13,15-17H2,(H2,27,30)/t20-,23+/m0/s1.
What are the key properties of 4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide?
4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide has a molecular weight of 470.57 g/mol, XLogP of 2.91, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide is sourced from PubChem (CID 167993658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).