(E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid

C17H18N4O3 — CID 24811792

IUPAC(E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCC(=O)NCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C17H18N4O3/c1-12(22)19-7-8-20-16-11-18-10-15(21-16)14-4-2-3-13(9-14)5-6-17(23)24/h2-6,9-11H,7-8H2,1H3,(H,19,22)(H,20,21)(H,23,24)/b6-5+
InChIKeyYVMLLWOOFXSHOL-AATRIKPKSA-N
MW326.36 g/mol
LogP1.79
Rot. Bonds7

About (E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811792) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811792
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCC(=O)NCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C17H18N4O3/c1-12(22)19-7-8-20-16-11-18-10-15(21-16)14-4-2-3-13(9-14)5-6-17(23)24/h2-6,9-11H,7-8H2,1H3,(H,19,22)(H,20,21)(H,23,24)/b6-5+
InChIKeyYVMLLWOOFXSHOL-AATRIKPKSA-N
XLogP1.79
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811792) is (E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is CC(=O)NCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is YVMLLWOOFXSHOL-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-12(22)19-7-8-20-16-11-18-10-15(21-16)14-4-2-3-13(9-14)5-6-17(23)24/h2-6,9-11H,7-8H2,1H3,(H,19,22)(H,20,21)(H,23,24)/b6-5+.
What are the key properties of (E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 326.36 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(2-acetamidoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).