1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol

C26H38N2O7 — CID 10719864

IUPAC1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol
SMILESCOc1cccc(OC)c1OCCNCC1COc2ccc(OCC(O)CNC(C)(C)C)cc2O1
InChIInChI=1S/C26H38N2O7/c1-26(2,3)28-14-18(29)16-33-19-9-10-21-24(13-19)35-20(17-34-21)15-27-11-12-32-25-22(30-4)7-6-8-23(25)31-5/h6-10,13,18,20,27-29H,11-12,14-17H2,1-5H3
InChIKeyKUUZALFKCSQMKG-UHFFFAOYSA-N
MW490.60 g/mol
LogP2.64
Rot. Bonds13

About 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol

1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol (PubChem CID 10719864) has the molecular formula C26H38N2O7 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol
PubChem CID10719864
Molecular FormulaC26H38N2O7
Molecular Weight490.60 g/mol
Exact Mass490.27
IUPAC Name1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol
SMILESCOc1cccc(OC)c1OCCNCC1COc2ccc(OCC(O)CNC(C)(C)C)cc2O1
InChIInChI=1S/C26H38N2O7/c1-26(2,3)28-14-18(29)16-33-19-9-10-21-24(13-19)35-20(17-34-21)15-27-11-12-32-25-22(30-4)7-6-8-23(25)31-5/h6-10,13,18,20,27-29H,11-12,14-17H2,1-5H3
InChIKeyKUUZALFKCSQMKG-UHFFFAOYSA-N
XLogP2.64
TPSA99.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol (CID 10719864) is 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol is COc1cccc(OC)c1OCCNCC1COc2ccc(OCC(O)CNC(C)(C)C)cc2O1.
What is the InChIKey of 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol?
The InChIKey is KUUZALFKCSQMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O7/c1-26(2,3)28-14-18(29)16-33-19-9-10-21-24(13-19)35-20(17-34-21)15-27-11-12-32-25-22(30-4)7-6-8-23(25)31-5/h6-10,13,18,20,27-29H,11-12,14-17H2,1-5H3.
What are the key properties of 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol?
1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol has a molecular weight of 490.60 g/mol, XLogP of 2.64, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol is sourced from PubChem (CID 10719864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).