3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol

C20H27NO8 — CID 145142168

IUPAC3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol
SMILESCOc1ccc(C(O)(O)CNCC(O)C(O)(O)Oc2cccc(C)c2)cc1OC
InChIInChI=1S/C20H27NO8/c1-13-5-4-6-15(9-13)29-20(25,26)18(22)11-21-12-19(23,24)14-7-8-16(27-2)17(10-14)28-3/h4-10,18,21-26H,11-12H2,1-3H3
InChIKeyKIXWLLSEHLMJOR-UHFFFAOYSA-N
MW409.44 g/mol
LogP-0.18
Rot. Bonds10

About 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol

3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol (PubChem CID 145142168) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol
PubChem CID145142168
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol
SMILESCOc1ccc(C(O)(O)CNCC(O)C(O)(O)Oc2cccc(C)c2)cc1OC
InChIInChI=1S/C20H27NO8/c1-13-5-4-6-15(9-13)29-20(25,26)18(22)11-21-12-19(23,24)14-7-8-16(27-2)17(10-14)28-3/h4-10,18,21-26H,11-12H2,1-3H3
InChIKeyKIXWLLSEHLMJOR-UHFFFAOYSA-N
XLogP-0.18
TPSA140.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol with MolForge

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Related Compounds

CID 145142158
CID 145142158
2-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 62595876
1-(3,4-dimethoxyphenyl)-1-(3-methoxyphenyl)ethanol
CID 62787623
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
N-[2-(3,4-dimethoxyphenyl)-2,2-difluoroethyl]-2-methylpropan-1-amine
CID 83107503
1-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]amino]-2-methylpropan-2-ol
CID 65106127
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-methylphenoxy)propanamide
CID 48586355
1-(3,4-dimethoxyphenyl)-1-phenylethanol
CID 55116125
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(3-methylphenoxy)propanamide
CID 43904782
2-(3,4-dimethoxyphenyl)-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 7808998
2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol
CID 106176703
1-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)ethanol
CID 62787268

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol (CID 145142168) is 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol is COc1ccc(C(O)(O)CNCC(O)C(O)(O)Oc2cccc(C)c2)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol?
The InChIKey is KIXWLLSEHLMJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO8/c1-13-5-4-6-15(9-13)29-20(25,26)18(22)11-21-12-19(23,24)14-7-8-16(27-2)17(10-14)28-3/h4-10,18,21-26H,11-12H2,1-3H3.
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol?
3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol has a molecular weight of 409.44 g/mol, XLogP of -0.18, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol is sourced from PubChem (CID 145142168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).