methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate

C19H22N2O4 — CID 108880175

IUPACmethyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCOc1c(C)ccc(C)c1C
InChIInChI=1S/C19H22N2O4/c1-12-9-10-13(2)17(14(12)3)25-11-20-19(23)21-16-8-6-5-7-15(16)18(22)24-4/h5-10H,11H2,1-4H3,(H2,20,21,23)
InChIKeyZHLVHFAAXJZSPA-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate

methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate (PubChem CID 108880175) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate
PubChem CID108880175
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCOc1c(C)ccc(C)c1C
InChIInChI=1S/C19H22N2O4/c1-12-9-10-13(2)17(14(12)3)25-11-20-19(23)21-16-8-6-5-7-15(16)18(22)24-4/h5-10H,11H2,1-4H3,(H2,20,21,23)
InChIKeyZHLVHFAAXJZSPA-UHFFFAOYSA-N
XLogP3.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185
methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
CID 108877937
methyl 2-[(2-ethoxyphenoxy)methylcarbamoylamino]benzoate
CID 108877191
methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate
CID 112974199
1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880105
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
1-(2,3-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108888843
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
CID 108891044
1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880131
methyl 2-[[3-[(2-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108945478
1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate (CID 108880175) is methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCOc1c(C)ccc(C)c1C.
What is the InChIKey of methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate?
The InChIKey is ZHLVHFAAXJZSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12-9-10-13(2)17(14(12)3)25-11-20-19(23)21-16-8-6-5-7-15(16)18(22)24-4/h5-10H,11H2,1-4H3,(H2,20,21,23).
What are the key properties of methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate?
methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate is sourced from PubChem (CID 108880175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).