ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate

C33H42N2O7 — CID 59041743

IUPACethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(CN(Cc3ccccc3)CC(C)(COC)COC)c2)c(C)c1
InChIInChI=1S/C33H42N2O7/c1-7-41-32(38)31(37)34-27-15-23(2)30(24(3)16-27)42-28-13-14-29(36)26(17-28)19-35(18-25-11-9-8-10-12-25)20-33(4,21-39-5)22-40-6/h8-17,36H,7,18-22H2,1-6H3,(H,34,37)
InChIKeyFBGHCMKTMIVIDZ-UHFFFAOYSA-N
MW578.71 g/mol
LogP5.60
Rot. Bonds14

About ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate

ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate (PubChem CID 59041743) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
PubChem CID59041743
Molecular FormulaC33H42N2O7
Molecular Weight578.71 g/mol
Exact Mass578.30
IUPAC Nameethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(CN(Cc3ccccc3)CC(C)(COC)COC)c2)c(C)c1
InChIInChI=1S/C33H42N2O7/c1-7-41-32(38)31(37)34-27-15-23(2)30(24(3)16-27)42-28-13-14-29(36)26(17-28)19-35(18-25-11-9-8-10-12-25)20-33(4,21-39-5)22-40-6/h8-17,36H,7,18-22H2,1-6H3,(H,34,37)
InChIKeyFBGHCMKTMIVIDZ-UHFFFAOYSA-N
XLogP5.60
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate with MolForge

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Related Compounds

ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041833
ethyl 2-[4-[3-[(N-acetylanilino)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041690
ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041671
ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041781
ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041708
ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041638
ethyl 2-[4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54037129
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
ethyl 2-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10119068
N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide
CID 129199001
ethyl 2-[4-[3-(cyclopropylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10275556
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate (CID 59041743) is ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(CN(Cc3ccccc3)CC(C)(COC)COC)c2)c(C)c1.
What is the InChIKey of ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The InChIKey is FBGHCMKTMIVIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O7/c1-7-41-32(38)31(37)34-27-15-23(2)30(24(3)16-27)42-28-13-14-29(36)26(17-28)19-35(18-25-11-9-8-10-12-25)20-33(4,21-39-5)22-40-6/h8-17,36H,7,18-22H2,1-6H3,(H,34,37).
What are the key properties of ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate?
ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate has a molecular weight of 578.71 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate is sourced from PubChem (CID 59041743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).