N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide

C13H16N4O3 — CID 77026685

IUPACN'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide
SMILESCC(CC(N)=NO)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C13H16N4O3/c1-7(5-11(14)16-20)15-8-3-4-9-10(6-8)13(19)17(2)12(9)18/h3-4,6-7,15,20H,5H2,1-2H3,(H2,14,16)
InChIKeyYGVGULXOCSULSZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.85
Rot. Bonds4

About N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide

N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide (PubChem CID 77026685) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide
PubChem CID77026685
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide
SMILESCC(CC(N)=NO)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C13H16N4O3/c1-7(5-11(14)16-20)15-8-3-4-9-10(6-8)13(19)17(2)12(9)18/h3-4,6-7,15,20H,5H2,1-2H3,(H2,14,16)
InChIKeyYGVGULXOCSULSZ-UHFFFAOYSA-N
XLogP0.85
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 726931
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
1H-Isoindole-1,3(2H)-dione, 5-(dimethylamino)-2-methyl-
CID 657642
5-Amino-2-cyclohexylisoindole-1,3-dione
CID 804459
N-(2-isobutyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-3-methylbenzamide
CID 973482
N-(2-isobutyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-phenylacetamide
CID 973563
4-Monophenylamino-N-methylphthalimid
CID 46230999
5-(Diethylamino)-2-methylisoindole-1,3-dione
CID 665052
N-(1,3-dioxo-5-isoindolyl)butanamide
CID 7157941
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-p-tolyl-propionamide
CID 572398
N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)acetamide
CID 313692
4-Ethylamino-2-methyl-isoindole-1,3-dione
CID 654584

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide (CID 77026685) is N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide is CC(CC(N)=NO)Nc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide?
The InChIKey is YGVGULXOCSULSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-7(5-11(14)16-20)15-8-3-4-9-10(6-8)13(19)17(2)12(9)18/h3-4,6-7,15,20H,5H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide?
N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide has a molecular weight of 276.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide is sourced from PubChem (CID 77026685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).