N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide

C13H16N4O3 — CID 77026815

IUPACN'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide
SMILESCN1C(=O)c2ccc(NCCCC(N)=NO)cc2C1=O
InChIInChI=1S/C13H16N4O3/c1-17-12(18)9-5-4-8(7-10(9)13(17)19)15-6-2-3-11(14)16-20/h4-5,7,15,20H,2-3,6H2,1H3,(H2,14,16)
InChIKeyMXQQPIUBYBVXHU-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.85
Rot. Bonds5

About N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide

N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide (PubChem CID 77026815) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide
PubChem CID77026815
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide
SMILESCN1C(=O)c2ccc(NCCCC(N)=NO)cc2C1=O
InChIInChI=1S/C13H16N4O3/c1-17-12(18)9-5-4-8(7-10(9)13(17)19)15-6-2-3-11(14)16-20/h4-5,7,15,20H,2-3,6H2,1H3,(H2,14,16)
InChIKeyMXQQPIUBYBVXHU-UHFFFAOYSA-N
XLogP0.85
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

5-(butylamino)-2-methylisoindole-1,3-dione
CID 14911570
5-(heptylamino)-2-methylisoindole-1,3-dione
CID 14911571
N'-hydroxy-4-(4-methylanilino)butanimidamide
CID 77025485
N'-hydroxy-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide
CID 77026685
2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione
CID 115513437
5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione
CID 54936023
5-(3-ethoxypropylamino)-2-methylisoindole-1,3-dione
CID 65176586
N,N-dimethyl-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]propanamide
CID 60961200
N-[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]ethyl]acetamide
CID 103604422
2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]acetic acid
CID 28897269
2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione
CID 106722966
5-(3,4-dichloroanilino)-N'-hydroxypentanimidamide
CID 77026091

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide (CID 77026815) is N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide is CN1C(=O)c2ccc(NCCCC(N)=NO)cc2C1=O.
What is the InChIKey of N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide?
The InChIKey is MXQQPIUBYBVXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-17-12(18)9-5-4-8(7-10(9)13(17)19)15-6-2-3-11(14)16-20/h4-5,7,15,20H,2-3,6H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide?
N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide has a molecular weight of 276.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]butanimidamide is sourced from PubChem (CID 77026815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).