ethyl 4-(prop-2-enylcarbamoylamino)benzoate

C13H16N2O3 — CID 47146341

IUPACethyl 4-(prop-2-enylcarbamoylamino)benzoate
SMILESC=CCNC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H16N2O3/c1-3-9-14-13(17)15-11-7-5-10(6-8-11)12(16)18-4-2/h3,5-8H,1,4,9H2,2H3,(H2,14,15,17)
InChIKeyVMAZJAYSLZYJMA-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.17
Rot. Bonds5

About ethyl 4-(prop-2-enylcarbamoylamino)benzoate

ethyl 4-(prop-2-enylcarbamoylamino)benzoate (PubChem CID 47146341) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 4-(prop-2-enylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(prop-2-enylcarbamoylamino)benzoate
PubChem CID47146341
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 4-(prop-2-enylcarbamoylamino)benzoate
SMILESC=CCNC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H16N2O3/c1-3-9-14-13(17)15-11-7-5-10(6-8-11)12(16)18-4-2/h3,5-8H,1,4,9H2,2H3,(H2,14,15,17)
InChIKeyVMAZJAYSLZYJMA-UHFFFAOYSA-N
XLogP2.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108957736
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131183
ethyl [4-(prop-2-enylcarbamoylamino)phenyl] carbonate
CID 108865619
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237
ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
CID 108910149
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(prop-2-enylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(prop-2-enylcarbamoylamino)benzoate (CID 47146341) is ethyl 4-(prop-2-enylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(prop-2-enylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(prop-2-enylcarbamoylamino)benzoate is C=CCNC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(prop-2-enylcarbamoylamino)benzoate?
The InChIKey is VMAZJAYSLZYJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-9-14-13(17)15-11-7-5-10(6-8-11)12(16)18-4-2/h3,5-8H,1,4,9H2,2H3,(H2,14,15,17).
What are the key properties of ethyl 4-(prop-2-enylcarbamoylamino)benzoate?
ethyl 4-(prop-2-enylcarbamoylamino)benzoate has a molecular weight of 248.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(prop-2-enylcarbamoylamino)benzoate is sourced from PubChem (CID 47146341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).