4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide

C23H25N3O5 — CID 157314572

IUPAC4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(NCCO)cc2)cc1
InChIInChI=1S/C23H25N3O5/c1-24-22(30)21(20(29)15-28)26(2)23(31)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)25-13-14-27/h5-12,21,25,27-28H,13-15H2,1-2H3,(H,24,30)
InChIKeyBDLAXFOUCZLBBN-UHFFFAOYSA-N
MW423.47 g/mol
LogP0.24
Rot. Bonds8

About 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide

4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide (PubChem CID 157314572) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
PubChem CID157314572
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(NCCO)cc2)cc1
InChIInChI=1S/C23H25N3O5/c1-24-22(30)21(20(29)15-28)26(2)23(31)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)25-13-14-27/h5-12,21,25,27-28H,13-15H2,1-2H3,(H,24,30)
InChIKeyBDLAXFOUCZLBBN-UHFFFAOYSA-N
XLogP0.24
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide
CID 146887425
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
CID 153036090
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxypropylamino)phenyl]-N-methylbenzamide
CID 147485406
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide
CID 159981981
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide
CID 147516799
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide
CID 152843376
N-hydroxy-2-[[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 148787720
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide
CID 157373344
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethynyl]benzamide
CID 147948086
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
CID 161408099
N-hydroxy-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 130207847
N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413245

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide (CID 157314572) is 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(NCCO)cc2)cc1.
What is the InChIKey of 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?
The InChIKey is BDLAXFOUCZLBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-24-22(30)21(20(29)15-28)26(2)23(31)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)25-13-14-27/h5-12,21,25,27-28H,13-15H2,1-2H3,(H,24,30).
What are the key properties of 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide has a molecular weight of 423.47 g/mol, XLogP of 0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 157314572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).