(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide

C21H22N4O — CID 35593693

IUPAC(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)/C=C/c1cnc2ccccc2n1
InChIInChI=1S/C21H22N4O/c1-24(2)18-11-8-16(9-12-18)15-25(3)21(26)13-10-17-14-22-19-6-4-5-7-20(19)23-17/h4-14H,15H2,1-3H3/b13-10+
InChIKeyVUSFQLLPKSCPOA-JLHYYAGUSA-N
MW346.43 g/mol
LogP3.37
Rot. Bonds5

About (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide

(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide (PubChem CID 35593693) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
PubChem CID35593693
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)/C=C/c1cnc2ccccc2n1
InChIInChI=1S/C21H22N4O/c1-24(2)18-11-8-16(9-12-18)15-25(3)21(26)13-10-17-14-22-19-6-4-5-7-20(19)23-17/h4-14H,15H2,1-3H3/b13-10+
InChIKeyVUSFQLLPKSCPOA-JLHYYAGUSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide (CID 35593693) is (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide is CN(Cc1ccc(N(C)C)cc1)C(=O)/C=C/c1cnc2ccccc2n1.
What is the InChIKey of (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide?
The InChIKey is VUSFQLLPKSCPOA-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22N4O/c1-24(2)18-11-8-16(9-12-18)15-25(3)21(26)13-10-17-14-22-19-6-4-5-7-20(19)23-17/h4-14H,15H2,1-3H3/b13-10+.
What are the key properties of (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide?
(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide has a molecular weight of 346.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide is sourced from PubChem (CID 35593693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).