ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate

C16H21NO3 — CID 69055286

IUPACethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate
SMILESCCCNC(=O)c1ccccc1C=C(C)C(=O)OCC
InChIInChI=1S/C16H21NO3/c1-4-10-17-15(18)14-9-7-6-8-13(14)11-12(3)16(19)20-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyXCHNZHOYIDHDJF-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate

ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate (PubChem CID 69055286) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate
PubChem CID69055286
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate
SMILESCCCNC(=O)c1ccccc1C=C(C)C(=O)OCC
InChIInChI=1S/C16H21NO3/c1-4-10-17-15(18)14-9-7-6-8-13(14)11-12(3)16(19)20-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyXCHNZHOYIDHDJF-UHFFFAOYSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate
CID 159370599
ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate
CID 69060486
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
ethyl (E)-2-methyl-3-(2-prop-2-enoxyphenyl)prop-2-enoate
CID 15292046
2-hydrazinyl-N-propylbenzamide
CID 62238054
ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate
CID 134868996
[2-(propylcarbamoyl)phenyl]boronic acid
CID 71302340
2-propoxy-N-propylbenzamide
CID 58831728
2-(2-bromoethylamino)-N-propylbenzamide
CID 11066007
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426
2-amino-N-[3-oxo-3-(propylamino)propyl]benzamide;hydrochloride
CID 119944917
ethyl (E)-3-[2-(dimethylamino)-3-ethenylphenyl]-2-methylprop-2-enoate
CID 142695947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate (CID 69055286) is ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate is CCCNC(=O)c1ccccc1C=C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate?
The InChIKey is XCHNZHOYIDHDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-10-17-15(18)14-9-7-6-8-13(14)11-12(3)16(19)20-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate?
ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 69055286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).