N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide

C22H27N3O6 — CID 89413373

IUPACN-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(OCC(C)(C)O)cc2)cc1
InChIInChI=1S/C22H27N3O6/c1-22(2,29)13-31-17-11-9-15(10-12-17)14-5-7-16(8-6-14)21(28)25(4)18(19(26)23-3)20(27)24-30/h5-12,18,29-30H,13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyIKGUNUAYLPZZSD-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.20
Rot. Bonds8

About N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide

N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide (PubChem CID 89413373) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide.

Molecular Properties

Compound NameN-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
PubChem CID89413373
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC NameN-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(OCC(C)(C)O)cc2)cc1
InChIInChI=1S/C22H27N3O6/c1-22(2,29)13-31-17-11-9-15(10-12-17)14-5-7-16(8-6-14)21(28)25(4)18(19(26)23-3)20(27)24-30/h5-12,18,29-30H,13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyIKGUNUAYLPZZSD-UHFFFAOYSA-N
XLogP1.20
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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-hydroxy-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89448035
N-hydroxy-N'-methyl-2-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanediamide
CID 89413412
2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413355
N-hydroxy-N'-methyl-2-[methyl-[4-(4-propylphenyl)benzoyl]amino]propanediamide
CID 89413598
N-hydroxy-2-[[4-(6-methoxy-3-pyridinyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 89412972
N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413245
2-[[4-(3,4-dimethoxyphenyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413511
2-[[4-[4-(3-anilinopropylamino)phenyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413067
2-[[4-(3-fluoro-4-methoxyphenyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89412940
N-hydroxy-N'-methyl-2-[methyl-[4-(3-phenylprop-2-ynoxy)benzoyl]amino]propanediamide
CID 89413379

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide?
The IUPAC name of N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide (CID 89413373) is N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide.
What is the SMILES notation for N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide?
The canonical SMILES for N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide is CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(OCC(C)(C)O)cc2)cc1.
What is the InChIKey of N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide?
The InChIKey is IKGUNUAYLPZZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-22(2,29)13-31-17-11-9-15(10-12-17)14-5-7-16(8-6-14)21(28)25(4)18(19(26)23-3)20(27)24-30/h5-12,18,29-30H,13H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide?
N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide has a molecular weight of 429.47 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide is sourced from PubChem (CID 89413373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).