methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate

C19H22N2O4 — CID 112974199

IUPACmethyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCOc1ccc(C)c(C)c1
InChIInChI=1S/C19H22N2O4/c1-13-8-9-15(12-14(13)2)25-11-10-20-19(23)21-17-7-5-4-6-16(17)18(22)24-3/h4-9,12H,10-11H2,1-3H3,(H2,20,21,23)
InChIKeyBSAMASDVSXLDLK-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.29
Rot. Bonds6

About methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate

methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate (PubChem CID 112974199) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate
PubChem CID112974199
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCOc1ccc(C)c(C)c1
InChIInChI=1S/C19H22N2O4/c1-13-8-9-15(12-14(13)2)25-11-10-20-19(23)21-17-7-5-4-6-16(17)18(22)24-3/h4-9,12H,10-11H2,1-3H3,(H2,20,21,23)
InChIKeyBSAMASDVSXLDLK-UHFFFAOYSA-N
XLogP3.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112974155
ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate
CID 112974963
methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
CID 108877937
1-(4-chloro-2-methylphenyl)-3-[2-(3,4-dimethylphenoxy)ethyl]urea
CID 112974174
ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate
CID 112974677
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976758
methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate
CID 108880175
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
CID 108891044
1-(2-methoxyphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969846
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methylphenyl)urea
CID 112971428

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate (CID 112974199) is methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCCOc1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate?
The InChIKey is BSAMASDVSXLDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13-8-9-15(12-14(13)2)25-11-10-20-19(23)21-17-7-5-4-6-16(17)18(22)24-3/h4-9,12H,10-11H2,1-3H3,(H2,20,21,23).
What are the key properties of methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate?
methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 112974199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).