(2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

C21H24Cl2N2O6 — CID 21022003

IUPAC(2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
SMILESC[C@H](Cc1ccc2c(c1)OC[C@H](C(=O)O)O2)NC[C@H](O)COc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2O6/c1-11(4-12-2-3-17-18(5-12)30-10-19(31-17)21(27)28)25-8-13(26)9-29-14-6-15(22)20(24)16(23)7-14/h2-3,5-7,11,13,19,25-26H,4,8-10,24H2,1H3,(H,27,28)/t11-,13+,19-/m1/s1
InChIKeyRKNZVMMLWKAMET-RGIROJJOSA-N
MW471.34 g/mol
LogP2.76
Rot. Bonds9

About (2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

(2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid (PubChem CID 21022003) has the molecular formula C21H24Cl2N2O6 and a molecular weight of 471.34 g/mol. Its IUPAC name is (2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
PubChem CID21022003
Molecular FormulaC21H24Cl2N2O6
Molecular Weight471.34 g/mol
Exact Mass470.10
IUPAC Name(2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
SMILESC[C@H](Cc1ccc2c(c1)OC[C@H](C(=O)O)O2)NC[C@H](O)COc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2O6/c1-11(4-12-2-3-17-18(5-12)30-10-19(31-17)21(27)28)25-8-13(26)9-29-14-6-15(22)20(24)16(23)7-14/h2-3,5-7,11,13,19,25-26H,4,8-10,24H2,1H3,(H,27,28)/t11-,13+,19-/m1/s1
InChIKeyRKNZVMMLWKAMET-RGIROJJOSA-N
XLogP2.76
TPSA123.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 142221732
(2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 21021995
[(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
methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54347874
methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 15480497
disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 15340705
(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
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 57053468
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 57283561
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The IUPAC name of (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) is (2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid.
What is the SMILES notation for (2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The canonical SMILES for (2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid is C[C@H](Cc1ccc2c(c1)OC[C@H](C(=O)O)O2)NC[C@H](O)COc1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of (2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The InChIKey is RKNZVMMLWKAMET-RGIROJJOSA-N. The full InChI is InChI=1S/C21H24Cl2N2O6/c1-11(4-12-2-3-17-18(5-12)30-10-19(31-17)21(27)28)25-8-13(26)9-29-14-6-15(22)20(24)16(23)7-14/h2-3,5-7,11,13,19,25-26H,4,8-10,24H2,1H3,(H,27,28)/t11-,13+,19-/m1/s1.
What are the key properties of (2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
(2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid has a molecular weight of 471.34 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 21022003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).