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

C25H28N4O5 — CID 147307399

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(OCCCn3ccnc3)cc2)cc1
InChIInChI=1S/C25H28N4O5/c1-26-24(32)23(22(31)16-30)28(2)25(33)20-6-4-18(5-7-20)19-8-10-21(11-9-19)34-15-3-13-29-14-12-27-17-29/h4-12,14,17,23,30H,3,13,15-16H2,1-2H3,(H,26,32)
InChIKeyCXGXRQHNGJSBMG-UHFFFAOYSA-N
MW464.52 g/mol
LogP1.77
Rot. Bonds11

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

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide (PubChem CID 147307399) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide
PubChem CID147307399
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(OCCCn3ccnc3)cc2)cc1
InChIInChI=1S/C25H28N4O5/c1-26-24(32)23(22(31)16-30)28(2)25(33)20-6-4-18(5-7-20)19-8-10-21(11-9-19)34-15-3-13-29-14-12-27-17-29/h4-12,14,17,23,30H,3,13,15-16H2,1-2H3,(H,26,32)
InChIKeyCXGXRQHNGJSBMG-UHFFFAOYSA-N
XLogP1.77
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide
CID 147110302
N-hydroxy-N'-methyl-2-[methyl-[4-(4-propoxyphenyl)benzoyl]amino]propanediamide
CID 89413642
N-hydroxy-2-[[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89447883
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-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413373
1-[4-(3-imidazol-1-ylpropoxy)phenyl]propan-2-one
CID 115495270
1-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 54961343
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 157314572
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
N-hydroxy-N'-methyl-2-[methyl-[4-[4-[3-[3-(methylamino)phenoxy]propylamino]phenyl]benzoyl]amino]propanediamide
CID 89413248
1-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylpropan-1-amine
CID 61494811

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide (CID 147307399) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(OCCCn3ccnc3)cc2)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide?
The InChIKey is CXGXRQHNGJSBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-26-24(32)23(22(31)16-30)28(2)25(33)20-6-4-18(5-7-20)19-8-10-21(11-9-19)34-15-3-13-29-14-12-27-17-29/h4-12,14,17,23,30H,3,13,15-16H2,1-2H3,(H,26,32).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide has a molecular weight of 464.52 g/mol, XLogP of 1.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide is sourced from PubChem (CID 147307399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).