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

C22H25NO7 — CID 15480497

IUPACmethyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
SMILESCOC(=O)C1COc2cc(CC(C)NCC(O)c3ccc4c(c3)OCO4)ccc2O1
InChIInChI=1S/C22H25NO7/c1-13(23-10-16(24)15-4-6-17-20(9-15)29-12-28-17)7-14-3-5-18-19(8-14)27-11-21(30-18)22(25)26-2/h3-6,8-9,13,16,21,23-24H,7,10-12H2,1-2H3
InChIKeyUYQYJENEUXPPRX-UHFFFAOYSA-N
MW415.44 g/mol
LogP1.98
Rot. Bonds7

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

methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate (PubChem CID 15480497) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
PubChem CID15480497
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Namemethyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
SMILESCOC(=O)C1COc2cc(CC(C)NCC(O)c3ccc4c(c3)OCO4)ccc2O1
InChIInChI=1S/C22H25NO7/c1-13(23-10-16(24)15-4-6-17-20(9-15)29-12-28-17)7-14-3-5-18-19(8-14)27-11-21(30-18)22(25)26-2/h3-6,8-9,13,16,21,23-24H,7,10-12H2,1-2H3
InChIKeyUYQYJENEUXPPRX-UHFFFAOYSA-N
XLogP1.98
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54347874
methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54517168
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]ethanol
CID 24753846
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
CID 83176928
(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
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 142221732
[(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-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The IUPAC name of methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate (CID 15480497) is methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The canonical SMILES for methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate is COC(=O)C1COc2cc(CC(C)NCC(O)c3ccc4c(c3)OCO4)ccc2O1.
What is the InChIKey of methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The InChIKey is UYQYJENEUXPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-13(23-10-16(24)15-4-6-17-20(9-15)29-12-28-17)7-14-3-5-18-19(8-14)27-11-21(30-18)22(25)26-2/h3-6,8-9,13,16,21,23-24H,7,10-12H2,1-2H3.
What are the key properties of methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate is sourced from PubChem (CID 15480497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).