ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate

C16H20N2O4 — CID 17222604

IUPACethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate
SMILESCCCNC(=O)c1cccc(NC(=O)/C=C/C(=O)OCC)c1
InChIInChI=1S/C16H20N2O4/c1-3-10-17-16(21)12-6-5-7-13(11-12)18-14(19)8-9-15(20)22-4-2/h5-9,11H,3-4,10H2,1-2H3,(H,17,21)(H,18,19)/b9-8+
InChIKeyYPPXGEMJRCKRJZ-CMDGGOBGSA-N
MW304.35 g/mol
LogP1.88
Rot. Bonds7

About ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate

ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate (PubChem CID 17222604) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate
PubChem CID17222604
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate
SMILESCCCNC(=O)c1cccc(NC(=O)/C=C/C(=O)OCC)c1
InChIInChI=1S/C16H20N2O4/c1-3-10-17-16(21)12-6-5-7-13(11-12)18-14(19)8-9-15(20)22-4-2/h5-9,11H,3-4,10H2,1-2H3,(H,17,21)(H,18,19)/b9-8+
InChIKeyYPPXGEMJRCKRJZ-CMDGGOBGSA-N
XLogP1.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015321
ethyl N-[3-(pentylcarbamoyl)phenyl]carbamate
CID 17407696
ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
CID 17098084
3-[(2-aminoacetyl)amino]-N-propylbenzamide;hydrochloride
CID 119283116
3-[(2-amino-3-methylbutanoyl)amino]-N-propylbenzamide
CID 43700232
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-propylbenzamide
CID 79011822
3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide
CID 54808714
3-(ethylamino)-N-propylbenzamide
CID 43676038
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
3-fluoro-4-methyl-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 46465371
3-[[2-(3-acetylanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 52703555
3-N-(3-acetamidophenyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 109050420

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate (CID 17222604) is ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate is CCCNC(=O)c1cccc(NC(=O)/C=C/C(=O)OCC)c1.
What is the InChIKey of ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate?
The InChIKey is YPPXGEMJRCKRJZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-10-17-16(21)12-6-5-7-13(11-12)18-14(19)8-9-15(20)22-4-2/h5-9,11H,3-4,10H2,1-2H3,(H,17,21)(H,18,19)/b9-8+.
What are the key properties of ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate?
ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate is sourced from PubChem (CID 17222604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).