ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate

C16H17N3O3 — CID 108892768

IUPACethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)Nc2ccncc2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-22-15(20)13-5-3-12(4-6-13)11-18-16(21)19-14-7-9-17-10-8-14/h3-10H,2,11H2,1H3,(H2,17,18,19,21)
InChIKeyGKHKBVGSUXLYDX-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.58
Rot. Bonds5

About ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate

ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate (PubChem CID 108892768) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
PubChem CID108892768
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nameethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)Nc2ccncc2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-22-15(20)13-5-3-12(4-6-13)11-18-16(21)19-14-7-9-17-10-8-14/h3-10H,2,11H2,1H3,(H2,17,18,19,21)
InChIKeyGKHKBVGSUXLYDX-UHFFFAOYSA-N
XLogP2.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]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-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
CID 108865745
ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
CID 108894223
1-pyridin-4-yl-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 118293299
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 142402015
1-pyridin-4-yl-3-[[4-(sulfamoylmethyl)phenyl]methyl]urea
CID 53498818
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate
CID 5093207
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate (CID 108892768) is ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)Nc2ccncc2)cc1.
What is the InChIKey of ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate?
The InChIKey is GKHKBVGSUXLYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-22-15(20)13-5-3-12(4-6-13)11-18-16(21)19-14-7-9-17-10-8-14/h3-10H,2,11H2,1H3,(H2,17,18,19,21).
What are the key properties of ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate?
ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate has a molecular weight of 299.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 108892768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).