tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid

C25H32N4O6 — CID 89412968

IUPACtert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(CN(C(=O)O)C(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C25H32N4O6/c1-15-13-18(11-12-19(15)14-29(24(33)34)25(2,3)4)16-7-9-17(10-8-16)23(32)28(6)20(21(30)26-5)22(31)27-35/h7-13,20,35H,14H2,1-6H3,(H,26,30)(H,27,31)(H,33,34)
InChIKeyCSXTUGSMBQYIAS-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.63
Rot. Bonds7

About tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid

tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid (PubChem CID 89412968) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid
PubChem CID89412968
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Nametert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(CN(C(=O)O)C(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C25H32N4O6/c1-15-13-18(11-12-19(15)14-29(24(33)34)25(2,3)4)16-7-9-17(10-8-16)23(32)28(6)20(21(30)26-5)22(31)27-35/h7-13,20,35H,14H2,1-6H3,(H,26,30)(H,27,31)(H,33,34)
InChIKeyCSXTUGSMBQYIAS-UHFFFAOYSA-N
XLogP2.63
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.63
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'}

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Related Compounds

N-hydroxy-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89448035
2-[[4-(3,4-dimethoxyphenyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413511
N-hydroxy-2-[[4-(3-hydroxyphenyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413211
2-[[4-[4-(3-anilinopropylamino)phenyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413067
N-hydroxy-2-[[4-[4-(2-hydroxy-2-methylpropoxy)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413373
N-hydroxy-N'-methyl-2-[methyl-[4-(4-propylphenyl)benzoyl]amino]propanediamide
CID 89413598
2-[[4-(3-fluoro-4-methoxyphenyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89412940
2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413355
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-N'-methyl-2-[methyl-[4-(1-methylindol-6-yl)benzoyl]amino]propanediamide
CID 89413175
2-[[4-(2,3-dihydro-1-benzofuran-6-yl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413676

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid (CID 89412968) is tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid is CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(CN(C(=O)O)C(C)(C)C)c(C)c2)cc1.
What is the InChIKey of tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid?
The InChIKey is CSXTUGSMBQYIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-15-13-18(11-12-19(15)14-29(24(33)34)25(2,3)4)16-7-9-17(10-8-16)23(32)28(6)20(21(30)26-5)22(31)27-35/h7-13,20,35H,14H2,1-6H3,(H,26,30)(H,27,31)(H,33,34).
What are the key properties of tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid?
tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid has a molecular weight of 484.55 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[4-[[1-(hydroxyamino)-3-(methylamino)-1,3-dioxopropan-2-yl]-methylcarbamoyl]phenyl]-2-methylphenyl]methyl]carbamic acid is sourced from PubChem (CID 89412968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).