N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide

C21H21N3O5 — CID 89413379

IUPACN-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(OCC#Cc2ccccc2)cc1
InChIInChI=1S/C21H21N3O5/c1-22-19(25)18(20(26)23-28)24(2)21(27)16-10-12-17(13-11-16)29-14-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-13,18,28H,14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGJUCHZSLEHFEKL-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.81
Rot. Bonds6

About N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide

N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide (PubChem CID 89413379) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide.

Molecular Properties

Compound NameN-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide
PubChem CID89413379
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(OCC#Cc2ccccc2)cc1
InChIInChI=1S/C21H21N3O5/c1-22-19(25)18(20(26)23-28)24(2)21(27)16-10-12-17(13-11-16)29-14-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-13,18,28H,14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGJUCHZSLEHFEKL-UHFFFAOYSA-N
XLogP0.81
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-hydroxy-N'-methyl-2-[methyl-[4-(4-propoxyphenyl)benzoyl]amino]propanediamide
CID 89413642
N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413373
N-hydroxy-2-[[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 148787720
N-hydroxy-2-[[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89447883
N-hydroxy-2-[[4-[2-(6-methoxy-3-pyridinyl)ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413478
N-hydroxy-N'-methyl-2-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanediamide
CID 89413412
2-[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413640
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
CID 153036090
N-hydroxy-N'-methyl-2-[methyl-(6-phenylpyridine-3-carbonyl)amino]propanediamide
CID 89413587
2-[[4-[4-(3-anilinopropylamino)phenyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413067

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide?
The IUPAC name of N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide (CID 89413379) is N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide.
What is the SMILES notation for N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide?
The canonical SMILES for N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide is CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(OCC#Cc2ccccc2)cc1.
What is the InChIKey of N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide?
The InChIKey is GJUCHZSLEHFEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-22-19(25)18(20(26)23-28)24(2)21(27)16-10-12-17(13-11-16)29-14-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-13,18,28H,14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide?
N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide has a molecular weight of 395.42 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide is sourced from PubChem (CID 89413379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).