methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate

C26H34N2O6 — CID 143647724

IUPACmethyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)cc1)c1cc(C)c(OCC(O)CNC(=O)CO)c(C)c1
InChIInChI=1S/C26H34N2O6/c1-16(2)34-23-9-7-20(8-10-23)26(32-6)28-19(5)21-11-17(3)25(18(4)12-21)33-15-22(30)13-27-24(31)14-29/h7-12,16,22,29-30H,5,13-15H2,1-4,6H3,(H,27,31)/b28-26-
InChIKeyNDCDFLHIPMVZKU-SGEDCAFJSA-N
MW470.57 g/mol
LogP3.00
Rot. Bonds11

About methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate

methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate (PubChem CID 143647724) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
PubChem CID143647724
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Namemethyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)cc1)c1cc(C)c(OCC(O)CNC(=O)CO)c(C)c1
InChIInChI=1S/C26H34N2O6/c1-16(2)34-23-9-7-20(8-10-23)26(32-6)28-19(5)21-11-17(3)25(18(4)12-21)33-15-22(30)13-27-24(31)14-29/h7-12,16,22,29-30H,5,13-15H2,1-4,6H3,(H,27,31)/b28-26-
InChIKeyNDCDFLHIPMVZKU-SGEDCAFJSA-N
XLogP3.00
TPSA109.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate
CID 143639156
2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide
CID 86646442
tert-butyl 3-ethyl-4-[(2R)-2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-5-methylbenzoate
CID 66931951
N-[(2R)-3-[2,6-dimethyl-4-[5-[5-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 24784421
N-[(2S)-3-[2,6-dimethyl-4-[5-[3-methyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 24831542
2-hydroxy-N-[2-hydroxy-3-[4-[5-(4-methoxy-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]acetamide
CID 68629875
N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66932122
N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 24784422
N-[3-[2,6-dimethyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66829271
N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid
CID 161201416
N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 86646444
N-(2,3-dihydroxypropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 66177734

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The IUPAC name of methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate (CID 143647724) is methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate.
What is the SMILES notation for methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The canonical SMILES for methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate is C=C(/N=C(\OC)c1ccc(OC(C)C)cc1)c1cc(C)c(OCC(O)CNC(=O)CO)c(C)c1.
What is the InChIKey of methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The InChIKey is NDCDFLHIPMVZKU-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-16(2)34-23-9-7-20(8-10-23)26(32-6)28-19(5)21-11-17(3)25(18(4)12-21)33-15-22(30)13-27-24(31)14-29/h7-12,16,22,29-30H,5,13-15H2,1-4,6H3,(H,27,31)/b28-26-.
What are the key properties of methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate has a molecular weight of 470.57 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate is sourced from PubChem (CID 143647724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).