ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate

C16H18N2O4 — CID 23739414

IUPACethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCc2ccc(C)o2)c1
InChIInChI=1S/C16H18N2O4/c1-3-21-15(19)12-5-4-6-13(9-12)18-16(20)17-10-14-8-7-11(2)22-14/h4-9H,3,10H2,1-2H3,(H2,17,18,20)
InChIKeyJZBWSTHSUFRFJT-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.09
Rot. Bonds5

About ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate

ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate (PubChem CID 23739414) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
PubChem CID23739414
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCc2ccc(C)o2)c1
InChIInChI=1S/C16H18N2O4/c1-3-21-15(19)12-5-4-6-13(9-12)18-16(20)17-10-14-8-7-11(2)22-14/h4-9H,3,10H2,1-2H3,(H2,17,18,20)
InChIKeyJZBWSTHSUFRFJT-UHFFFAOYSA-N
XLogP3.09
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523742
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride
CID 10689837
ethyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3733924
ethyl 3-(3-propoxypropylcarbamoylamino)benzoate
CID 3693237
ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928441
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate (CID 23739414) is ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NCc2ccc(C)o2)c1.
What is the InChIKey of ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate?
The InChIKey is JZBWSTHSUFRFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-21-15(19)12-5-4-6-13(9-12)18-16(20)17-10-14-8-7-11(2)22-14/h4-9H,3,10H2,1-2H3,(H2,17,18,20).
What are the key properties of ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate?
ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate has a molecular weight of 302.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 23739414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).