N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide

C21H21N3O5 — CID 89413245

IUPACN-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(C#CCO)cc2)cc1
InChIInChI=1S/C21H21N3O5/c1-22-19(26)18(20(27)23-29)24(2)21(28)17-11-9-16(10-12-17)15-7-5-14(6-8-15)4-3-13-25/h5-12,18,25,29H,13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyRWXBICLRJRJBRH-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.39
Rot. Bonds5

About N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide

N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide (PubChem CID 89413245) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide.

Molecular Properties

Compound NameN-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
PubChem CID89413245
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(C#CCO)cc2)cc1
InChIInChI=1S/C21H21N3O5/c1-22-19(26)18(20(27)23-29)24(2)21(28)17-11-9-16(10-12-17)15-7-5-14(6-8-15)4-3-13-25/h5-12,18,25,29H,13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyRWXBICLRJRJBRH-UHFFFAOYSA-N
XLogP0.39
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.39
H-Bond Donors ≤ 54
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-(hydroxymethyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89448035
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-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
CID 153036090
N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide
CID 89413379
2-[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413640
N-hydroxy-N'-methyl-2-[methyl-[4-(4-propylphenyl)benzoyl]amino]propanediamide
CID 89413598
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
2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413355
N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413373
N-hydroxy-2-[[4-[2-(6-methoxy-3-pyridinyl)ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413478

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide?
The IUPAC name of N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide (CID 89413245) is N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide.
What is the SMILES notation for N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide?
The canonical SMILES for N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide is CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(C#CCO)cc2)cc1.
What is the InChIKey of N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide?
The InChIKey is RWXBICLRJRJBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-22-19(26)18(20(27)23-29)24(2)21(28)17-11-9-16(10-12-17)15-7-5-14(6-8-15)4-3-13-25/h5-12,18,25,29H,13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide?
N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide has a molecular weight of 395.42 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide is sourced from PubChem (CID 89413245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).