methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate

C20H25NO5 — CID 67933221

IUPACmethyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCNCC(O)c2ccc(O)c(CO)c2)cc1
InChIInChI=1S/C20H25NO5/c1-26-20(25)15-6-4-14(5-7-15)3-2-10-21-12-19(24)16-8-9-18(23)17(11-16)13-22/h4-9,11,19,21-24H,2-3,10,12-13H2,1H3
InChIKeyHLQMMMAULGVCNP-UHFFFAOYSA-N
MW359.42 g/mol
LogP1.93
Rot. Bonds9

About methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate

methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate (PubChem CID 67933221) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
PubChem CID67933221
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namemethyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCNCC(O)c2ccc(O)c(CO)c2)cc1
InChIInChI=1S/C20H25NO5/c1-26-20(25)15-6-4-14(5-7-15)3-2-10-21-12-19(24)16-8-9-18(23)17(11-16)13-22/h4-9,11,19,21-24H,2-3,10,12-13H2,1H3
InChIKeyHLQMMMAULGVCNP-UHFFFAOYSA-N
XLogP1.93
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
CID 20739121
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423
5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide
CID 69196747
4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene
CID 67923380
4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
CID 54547683
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate (CID 67933221) is methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate is COC(=O)c1ccc(CCCNCC(O)c2ccc(O)c(CO)c2)cc1.
What is the InChIKey of methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate?
The InChIKey is HLQMMMAULGVCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-26-20(25)15-6-4-14(5-7-15)3-2-10-21-12-19(24)16-8-9-18(23)17(11-16)13-22/h4-9,11,19,21-24H,2-3,10,12-13H2,1H3.
What are the key properties of methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate?
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate has a molecular weight of 359.42 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate is sourced from PubChem (CID 67933221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).