ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate

C28H31N3O6 — CID 59041671

IUPACethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)NCCCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C28H31N3O6/c1-4-36-27(34)26(33)30-21-15-18(2)25(19(3)16-21)37-22-12-13-24(32)23(17-22)31-28(35)29-14-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-13,15-17,32H,4,8,11,14H2,1-3H3,(H,30,33)(H2,29,31,35)
InChIKeyHRMXLEQTVNTSJM-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.06
Rot. Bonds9

About ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate

ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate (PubChem CID 59041671) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
PubChem CID59041671
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Nameethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)NCCCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C28H31N3O6/c1-4-36-27(34)26(33)30-21-15-18(2)25(19(3)16-21)37-22-12-13-24(32)23(17-22)31-28(35)29-14-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-13,15-17,32H,4,8,11,14H2,1-3H3,(H,30,33)(H2,29,31,35)
InChIKeyHRMXLEQTVNTSJM-UHFFFAOYSA-N
XLogP5.06
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041781
ethyl 2-[4-[3-(cyclopropylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10275556
ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041743
1-(2-hydroxyphenyl)-3-(4-phenylbutyl)urea
CID 108871644
ethyl 2-(5-butyl-2-hydroxyanilino)-2-oxoacetate
CID 12803550
ethyl 2-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10119068
[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate
CID 59041614
ethyl 2-[4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54037129
1-(2-ethoxyphenyl)-3-(4-phenylbutyl)urea
CID 24818671
1-(4-chloro-2-methylphenyl)-3-(3-phenylpropyl)urea
CID 108990499
ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
CID 12803557
2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide
CID 43905383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate (CID 59041671) is ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)NCCCc3ccccc3)c2)c(C)c1.
What is the InChIKey of ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The InChIKey is HRMXLEQTVNTSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-4-36-27(34)26(33)30-21-15-18(2)25(19(3)16-21)37-22-12-13-24(32)23(17-22)31-28(35)29-14-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-13,15-17,32H,4,8,11,14H2,1-3H3,(H,30,33)(H2,29,31,35).
What are the key properties of ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate has a molecular weight of 505.57 g/mol, XLogP of 5.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate is sourced from PubChem (CID 59041671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).