methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate

C18H20N2O5 — CID 108871239

IUPACmethyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NC(C)Oc2ccc(O)cc2)cc1
InChIInChI=1S/C18H20N2O5/c1-12(25-16-9-7-15(21)8-10-16)20-18(23)19-11-13-3-5-14(6-4-13)17(22)24-2/h3-10,12,21H,11H2,1-2H3,(H2,19,20,23)
InChIKeyCFROZRHMUQQFEI-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.40
Rot. Bonds6

About methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate

methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate (PubChem CID 108871239) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate
PubChem CID108871239
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namemethyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NC(C)Oc2ccc(O)cc2)cc1
InChIInChI=1S/C18H20N2O5/c1-12(25-16-9-7-15(21)8-10-16)20-18(23)19-11-13-3-5-14(6-4-13)17(22)24-2/h3-10,12,21H,11H2,1-2H3,(H2,19,20,23)
InChIKeyCFROZRHMUQQFEI-UHFFFAOYSA-N
XLogP2.40
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(4-hydroxyphenyl)butan-2-ylcarbamoylamino]methyl]benzoate
CID 43066055
1-[1-(4-hydroxyphenoxy)ethyl]-3-(2-methylpropyl)urea
CID 108870958
4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid
CID 108880613
1-[1-(4-hydroxyphenoxy)ethyl]-3-(2-hydroxypropyl)urea
CID 108871066
1-[(4-methylphenyl)methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880583
1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880780
1-[1-(4-hydroxyphenoxy)ethyl]-3-methylurea
CID 108871109
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate
CID 40881969
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
tert-butyl N-[2-[1-(4-hydroxyphenoxy)ethylcarbamoylamino]ethyl]carbamate
CID 108871280

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate (CID 108871239) is methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)NC(C)Oc2ccc(O)cc2)cc1.
What is the InChIKey of methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate?
The InChIKey is CFROZRHMUQQFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12(25-16-9-7-15(21)8-10-16)20-18(23)19-11-13-3-5-14(6-4-13)17(22)24-2/h3-10,12,21H,11H2,1-2H3,(H2,19,20,23).
What are the key properties of methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate?
methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate has a molecular weight of 344.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate is sourced from PubChem (CID 108871239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).