ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate

C16H19N3O4 — CID 47850562

IUPACethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2c(C)noc2C)cc1
InChIInChI=1S/C16H19N3O4/c1-4-22-15(20)12-5-7-13(8-6-12)18-16(21)17-9-14-10(2)19-23-11(14)3/h5-8H,4,9H2,1-3H3,(H2,17,18,21)
InChIKeyXCZXRVAFULPBLX-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.79
Rot. Bonds5

About ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate

ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate (PubChem CID 47850562) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate
PubChem CID47850562
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2c(C)noc2C)cc1
InChIInChI=1S/C16H19N3O4/c1-4-22-15(20)12-5-7-13(8-6-12)18-16(21)17-9-14-10(2)19-23-11(14)3/h5-8H,4,9H2,1-3H3,(H2,17,18,21)
InChIKeyXCZXRVAFULPBLX-UHFFFAOYSA-N
XLogP2.79
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Dimethylamino)benzoic acid (3,5-dimethyl-4-isoxazolyl)methyl ester
CID 2078139
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2514844
Ethyl 4-{[(3-isoxazolylamino)carbonyl]amino}benzoate
CID 6468758
Ethyl 4-({[(5-methyl-3-isoxazolyl)amino]carbonyl}amino)benzoate
CID 972242
N-(((S)-3-(3-fluoro-4-(3-methylisoxazol-5-yl)phenyl)-2-oxooxazolidin-5-yl)methyl)acetamide
CID 476960
Ethyl 4-(4,5,6,7-tetrahydrobenzo[2,1-d]isoxazol-3-ylcarbonylamino)benzoate
CID 16023570
Methyl 4-[[2-(5-phenyl-1,2-oxazol-3-yl)acetyl]amino]benzoate
CID 16878333
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 4-(diethylamino)benzoate
CID 2434941
N-(3-methoxyphenyl)-N'-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]urea
CID 2738197
Methyl 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoate
CID 9504427
Butyl 4-[(5-phenylisoxazol-3-yl)carbonylamino]benzoate
CID 16015574
4-[3-(5-Methyl-3-phenyl-isoxazole-4-carbonyl)-thioureido]-benzoic acid methyl ester
CID 1856359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate (CID 47850562) is ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCc2c(C)noc2C)cc1.
What is the InChIKey of ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate?
The InChIKey is XCZXRVAFULPBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-22-15(20)12-5-7-13(8-6-12)18-16(21)17-9-14-10(2)19-23-11(14)3/h5-8H,4,9H2,1-3H3,(H2,17,18,21).
What are the key properties of ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate?
ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate has a molecular weight of 317.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 47850562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).