(E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C19H23N3O — CID 6474722

IUPAC(E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCCCCc1cnc(C(=O)/C=C/c2ccc(N(C)C)cc2)cn1
InChIInChI=1S/C19H23N3O/c1-4-5-6-16-13-21-18(14-20-16)19(23)12-9-15-7-10-17(11-8-15)22(2)3/h7-14H,4-6H2,1-3H3/b12-9+
InChIKeyAZKRUNOTFUNBNJ-FMIVXFBMSA-N
MW309.41 g/mol
LogP3.78
Rot. Bonds7

About (E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 6474722) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is (E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID6474722
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name(E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCCCCc1cnc(C(=O)/C=C/c2ccc(N(C)C)cc2)cn1
InChIInChI=1S/C19H23N3O/c1-4-5-6-16-13-21-18(14-20-16)19(23)12-9-15-7-10-17(11-8-15)22(2)3/h7-14H,4-6H2,1-3H3/b12-9+
InChIKeyAZKRUNOTFUNBNJ-FMIVXFBMSA-N
XLogP3.78
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 6474722) is (E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CCCCc1cnc(C(=O)/C=C/c2ccc(N(C)C)cc2)cn1.
What is the InChIKey of (E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is AZKRUNOTFUNBNJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H23N3O/c1-4-5-6-16-13-21-18(14-20-16)19(23)12-9-15-7-10-17(11-8-15)22(2)3/h7-14H,4-6H2,1-3H3/b12-9+.
What are the key properties of (E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 309.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-butylpyrazin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6474722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).