ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate

C19H20N2O3 — CID 86801211

IUPACethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)Cc2ccncc2C)cc1
InChIInChI=1S/C19H20N2O3/c1-3-24-19(23)9-6-15-4-7-17(8-5-15)21-18(22)12-16-10-11-20-13-14(16)2/h4-11,13H,3,12H2,1-2H3,(H,21,22)/b9-6+
InChIKeyNBYJAQGQYOMSLL-RMKNXTFCSA-N
MW324.38 g/mol
LogP3.15
Rot. Bonds6

About ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate (PubChem CID 86801211) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate
PubChem CID86801211
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)Cc2ccncc2C)cc1
InChIInChI=1S/C19H20N2O3/c1-3-24-19(23)9-6-15-4-7-17(8-5-15)21-18(22)12-16-10-11-20-13-14(16)2/h4-11,13H,3,12H2,1-2H3,(H,21,22)/b9-6+
InChIKeyNBYJAQGQYOMSLL-RMKNXTFCSA-N
XLogP3.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
CID 81252099
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate
CID 48673580
ethyl (E)-3-[4-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]prop-2-enoate
CID 17450542
ethyl (E)-3-(4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 86741940
ethyl (E)-3-[4-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 86913392
ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 46444897
ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 39692779
ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 34481370
ethyl (E)-3-[4-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 35893702

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate (CID 86801211) is ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)Cc2ccncc2C)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is NBYJAQGQYOMSLL-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-24-19(23)9-6-15-4-7-17(8-5-15)21-18(22)12-16-10-11-20-13-14(16)2/h4-11,13H,3,12H2,1-2H3,(H,21,22)/b9-6+.
What are the key properties of ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 324.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 86801211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).