ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate

C20H22N2O6 — CID 108865745

IUPACethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
SMILESCCOC(=O)Oc1ccc(NC(=O)NCc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H22N2O6/c1-3-26-18(23)15-7-5-14(6-8-15)13-21-19(24)22-16-9-11-17(12-10-16)28-20(25)27-4-2/h5-12H,3-4,13H2,1-2H3,(H2,21,22,24)
InChIKeyJAHAEMDESICADB-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate

ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate (PubChem CID 108865745) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
PubChem CID108865745
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Nameethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
SMILESCCOC(=O)Oc1ccc(NC(=O)NCc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H22N2O6/c1-3-26-18(23)15-7-5-14(6-8-15)13-21-19(24)22-16-9-11-17(12-10-16)28-20(25)27-4-2/h5-12H,3-4,13H2,1-2H3,(H2,21,22,24)
InChIKeyJAHAEMDESICADB-UHFFFAOYSA-N
XLogP3.72
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
ethyl [4-[[4-[(2-methoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931327
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
ethyl 2-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]acetate
CID 108865742
[4-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931347
ethyl [4-(methylcarbamoylamino)phenyl] carbonate
CID 108865616
ethyl 4-[2-(4-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3740892
ethyl [4-(prop-2-enylcarbamoylamino)phenyl] carbonate
CID 108865619
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate (CID 108865745) is ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate is CCOC(=O)Oc1ccc(NC(=O)NCc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate?
The InChIKey is JAHAEMDESICADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-3-26-18(23)15-7-5-14(6-8-15)13-21-19(24)22-16-9-11-17(12-10-16)28-20(25)27-4-2/h5-12H,3-4,13H2,1-2H3,(H2,21,22,24).
What are the key properties of ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate?
ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate has a molecular weight of 386.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate is sourced from PubChem (CID 108865745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).