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

C23H24N2O5 — CID 153036090

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(C#CCOC)cc2)cc1
InChIInChI=1S/C23H24N2O5/c1-24-22(28)21(20(27)15-26)25(2)23(29)19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-30-3/h6-13,21,26H,14-15H2,1-3H3,(H,24,28)
InChIKeyVETQYBMPEJRYSC-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.10
Rot. Bonds7

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

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide (PubChem CID 153036090) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
PubChem CID153036090
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(C#CCOC)cc2)cc1
InChIInChI=1S/C23H24N2O5/c1-24-22(28)21(20(27)15-26)25(2)23(29)19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-30-3/h6-13,21,26H,14-15H2,1-3H3,(H,24,28)
InChIKeyVETQYBMPEJRYSC-UHFFFAOYSA-N
XLogP1.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413245
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 157314572
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxypropylamino)phenyl]-N-methylbenzamide
CID 147485406
N-hydroxy-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 130207847
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-hydroxypropyl)phenyl]-N-methylbenzamide
CID 157373344
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
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-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide
CID 89413379
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate
CID 161284914
methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71273065
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

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide (CID 153036090) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(C#CCOC)cc2)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide?
The InChIKey is VETQYBMPEJRYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-24-22(28)21(20(27)15-26)25(2)23(29)19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-30-3/h6-13,21,26H,14-15H2,1-3H3,(H,24,28).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide has a molecular weight of 408.45 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 153036090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).