(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride

C14H19ClN2O4 — CID 18797679

IUPAC(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride
SMILESCOc1cnc(/C=C/C(=O)N2CCOCC2)cc1OC.Cl
InChIInChI=1S/C14H18N2O4.ClH/c1-18-12-9-11(15-10-13(12)19-2)3-4-14(17)16-5-7-20-8-6-16;/h3-4,9-10H,5-8H2,1-2H3;1H/b4-3+;
InChIKeyKXKIYOSQDHEGNJ-BJILWQEISA-N
MW314.77 g/mol
LogP1.39
Rot. Bonds4

About (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride

(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride (PubChem CID 18797679) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride
PubChem CID18797679
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride
SMILESCOc1cnc(/C=C/C(=O)N2CCOCC2)cc1OC.Cl
InChIInChI=1S/C14H18N2O4.ClH/c1-18-12-9-11(15-10-13(12)19-2)3-4-14(17)16-5-7-20-8-6-16;/h3-4,9-10H,5-8H2,1-2H3;1H/b4-3+;
InChIKeyKXKIYOSQDHEGNJ-BJILWQEISA-N
XLogP1.39
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride (CID 18797679) is (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride is COc1cnc(/C=C/C(=O)N2CCOCC2)cc1OC.Cl.
What is the InChIKey of (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride?
The InChIKey is KXKIYOSQDHEGNJ-BJILWQEISA-N. The full InChI is InChI=1S/C14H18N2O4.ClH/c1-18-12-9-11(15-10-13(12)19-2)3-4-14(17)16-5-7-20-8-6-16;/h3-4,9-10H,5-8H2,1-2H3;1H/b4-3+;.
What are the key properties of (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride?
(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride has a molecular weight of 314.77 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 18797679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).