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

C22H26N2O5 — CID 157373344

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(CCCO)cc2)cc1
InChIInChI=1S/C22H26N2O5/c1-23-21(28)20(19(27)14-26)24(2)22(29)18-11-9-17(10-12-18)16-7-5-15(6-8-16)4-3-13-25/h5-12,20,25-26H,3-4,13-14H2,1-2H3,(H,23,28)
InChIKeyBKAGXUOJTPDXSQ-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.03
Rot. Bonds9

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

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide (PubChem CID 157373344) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide
PubChem CID157373344
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(CCCO)cc2)cc1
InChIInChI=1S/C22H26N2O5/c1-23-21(28)20(19(27)14-26)24(2)22(29)18-11-9-17(10-12-18)16-7-5-15(6-8-16)4-3-13-25/h5-12,20,25-26H,3-4,13-14H2,1-2H3,(H,23,28)
InChIKeyBKAGXUOJTPDXSQ-UHFFFAOYSA-N
XLogP1.03
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-N'-methyl-2-[methyl-[4-(4-propylphenyl)benzoyl]amino]propanediamide
CID 89413598
N-hydroxy-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89448035
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]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
CID 153036090
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide
CID 147186852
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]-N-methyl-4-(1-methylindol-6-yl)benzamide
CID 158371672
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-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 157497346
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)benzamide
CID 149361277
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]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide
CID 147110302

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide (CID 157373344) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(CCCO)cc2)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide?
The InChIKey is BKAGXUOJTPDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-23-21(28)20(19(27)14-26)24(2)22(29)18-11-9-17(10-12-18)16-7-5-15(6-8-16)4-3-13-25/h5-12,20,25-26H,3-4,13-14H2,1-2H3,(H,23,28).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide has a molecular weight of 398.46 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 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-hydroxypropyl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 157373344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).