2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide

C24H25N7O3 — CID 24583104

IUPAC2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C24H25N7O3/c1-4-33-20-13-16(12-17(14-25)22-28-23(26)30-24(29-22)31(2)3)10-11-19(20)34-15-21(32)27-18-8-6-5-7-9-18/h5-13H,4,15H2,1-3H3,(H,27,32)(H2,26,28,29,30)/b17-12+
InChIKeyKMLWSJXCAGGHAM-SFQUDFHCSA-N
MW459.51 g/mol
LogP3.00
Rot. Bonds9

About 2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide

2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 24583104) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
PubChem CID24583104
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C24H25N7O3/c1-4-33-20-13-16(12-17(14-25)22-28-23(26)30-24(29-22)31(2)3)10-11-19(20)34-15-21(32)27-18-8-6-5-7-9-18/h5-13H,4,15H2,1-3H3,(H,27,32)(H2,26,28,29,30)/b17-12+
InChIKeyKMLWSJXCAGGHAM-SFQUDFHCSA-N
XLogP3.00
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 3822178
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466
2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 24582928
2-[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946812
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 17392536
N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3958145
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 71950538
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 47016489
2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135526039
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 41200759
2-[2-chloro-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 124652556

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide (CID 24583104) is 2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The InChIKey is KMLWSJXCAGGHAM-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-4-33-20-13-16(12-17(14-25)22-28-23(26)30-24(29-22)31(2)3)10-11-19(20)34-15-21(32)27-18-8-6-5-7-9-18/h5-13H,4,15H2,1-3H3,(H,27,32)(H2,26,28,29,30)/b17-12+.
What are the key properties of 2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide?
2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 459.51 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 24583104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).