ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate

C18H20N2O3 — CID 108894223

IUPACethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C18H20N2O3/c1-3-23-17(21)15-10-8-14(9-11-15)12-19-18(22)20-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H2,19,20,22)
InChIKeyYTOXIHHSXCUGBG-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.49
Rot. Bonds5

About ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate

ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate (PubChem CID 108894223) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
PubChem CID108894223
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nameethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C18H20N2O3/c1-3-23-17(21)15-10-8-14(9-11-15)12-19-18(22)20-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H2,19,20,22)
InChIKeyYTOXIHHSXCUGBG-UHFFFAOYSA-N
XLogP3.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen
CID 144718509
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]benzoate
CID 108897590
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate
CID 42707295
ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
CID 108865745
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
ethyl 4-[[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoate
CID 108812805
4-(acetamidomethyl)-N-(2-methylphenyl)benzamide
CID 18104261
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate
CID 108813178

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate (CID 108894223) is ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)Nc2ccccc2C)cc1.
What is the InChIKey of ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate?
The InChIKey is YTOXIHHSXCUGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-23-17(21)15-10-8-14(9-11-15)12-19-18(22)20-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H2,19,20,22).
What are the key properties of ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate?
ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate is sourced from PubChem (CID 108894223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).