methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate

C23H27NO7 — CID 54347874

IUPACmethyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
SMILESCOC(=O)C1COc2cc(CC(C)NCC(O)Cc3ccc4c(c3)OCO4)ccc2O1
InChIInChI=1S/C23H27NO7/c1-14(24-11-17(25)8-16-3-5-18-20(10-16)30-13-29-18)7-15-4-6-19-21(9-15)28-12-22(31-19)23(26)27-2/h3-6,9-10,14,17,22,24-25H,7-8,11-13H2,1-2H3
InChIKeyUDOYPLOZXARMBP-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.85
Rot. Bonds8

About methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate

methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate (PubChem CID 54347874) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
PubChem CID54347874
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Namemethyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
SMILESCOC(=O)C1COc2cc(CC(C)NCC(O)Cc3ccc4c(c3)OCO4)ccc2O1
InChIInChI=1S/C23H27NO7/c1-14(24-11-17(25)8-16-3-5-18-20(10-16)30-13-29-18)7-15-4-6-19-21(9-15)28-12-22(31-19)23(26)27-2/h3-6,9-10,14,17,22,24-25H,7-8,11-13H2,1-2H3
InChIKeyUDOYPLOZXARMBP-UHFFFAOYSA-N
XLogP1.85
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 15480497
methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54517168
(2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 21022003
(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 142221732
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
[(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium
CID 142221733
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 70107118
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The IUPAC name of methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate (CID 54347874) is methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The canonical SMILES for methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate is COC(=O)C1COc2cc(CC(C)NCC(O)Cc3ccc4c(c3)OCO4)ccc2O1.
What is the InChIKey of methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The InChIKey is UDOYPLOZXARMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-14(24-11-17(25)8-16-3-5-18-20(10-16)30-13-29-18)7-15-4-6-19-21(9-15)28-12-22(31-19)23(26)27-2/h3-6,9-10,14,17,22,24-25H,7-8,11-13H2,1-2H3.
What are the key properties of methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate is sourced from PubChem (CID 54347874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).