ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate

C19H22N2O4 — CID 108893112

IUPACethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)NCOc2ccc(C)cc2)cc1
InChIInChI=1S/C19H22N2O4/c1-3-24-18(22)16-8-6-15(7-9-16)12-20-19(23)21-13-25-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H2,20,21,23)
InChIKeyMRWWADLYFHCNRQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.01
Rot. Bonds7

About ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate

ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate (PubChem CID 108893112) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate
PubChem CID108893112
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)NCOc2ccc(C)cc2)cc1
InChIInChI=1S/C19H22N2O4/c1-3-24-18(22)16-8-6-15(7-9-16)12-20-19(23)21-13-25-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H2,20,21,23)
InChIKeyMRWWADLYFHCNRQ-UHFFFAOYSA-N
XLogP3.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.01
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

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521886
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
CID 108865745
ethyl 2-[(4-methylphenoxy)methylcarbamoylamino]acetate
CID 108893109
1-[(4-ethoxyphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108884612
1-[(4-ethoxyphenoxy)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108890945
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892925
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate (CID 108893112) is ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)NCOc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate?
The InChIKey is MRWWADLYFHCNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-24-18(22)16-8-6-15(7-9-16)12-20-19(23)21-13-25-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H2,20,21,23).
What are the key properties of ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate?
ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate is sourced from PubChem (CID 108893112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).