ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate

C17H17FN2O3 — CID 108867631

IUPACethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O3/c1-2-23-16(21)13-5-9-15(10-6-13)20-17(22)19-11-12-3-7-14(18)8-4-12/h3-10H,2,11H2,1H3,(H2,19,20,22)
InChIKeyPZEBWXXPZMWNEZ-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.32
Rot. Bonds5

About ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate

ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate (PubChem CID 108867631) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
PubChem CID108867631
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Nameethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O3/c1-2-23-16(21)13-5-9-15(10-6-13)20-17(22)19-11-12-3-7-14(18)8-4-12/h3-10H,2,11H2,1H3,(H2,19,20,22)
InChIKeyPZEBWXXPZMWNEZ-UHFFFAOYSA-N
XLogP3.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
CID 108865745
ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
ethyl 4-[[2-(4-fluorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 108902202
N-[[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]methyl]propanamide
CID 156825130
ethyl N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]carbamate
CID 26692275
ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156667
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948485
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
1-(4-fluorophenyl)-3-[(4-propoxyphenyl)methyl]urea
CID 51046163
ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
CID 108894223

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate (CID 108867631) is ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate?
The InChIKey is PZEBWXXPZMWNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-2-23-16(21)13-5-9-15(10-6-13)20-17(22)19-11-12-3-7-14(18)8-4-12/h3-10H,2,11H2,1H3,(H2,19,20,22).
What are the key properties of ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate?
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate has a molecular weight of 316.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 108867631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).