N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide

C11H22N6O — CID 107043274

IUPACN'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide
SMILESCC(C)CN(CCC(N)=NO)Cc1cn(C)nn1
InChIInChI=1S/C11H22N6O/c1-9(2)6-17(5-4-11(12)14-18)8-10-7-16(3)15-13-10/h7,9,18H,4-6,8H2,1-3H3,(H2,12,14)
InChIKeySECLMWIZHLCUIE-UHFFFAOYSA-N
MW254.34 g/mol
LogP0.41
Rot. Bonds7

About N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide

N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide (PubChem CID 107043274) has the molecular formula C11H22N6O and a molecular weight of 254.34 g/mol. Its IUPAC name is N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide
PubChem CID107043274
Molecular FormulaC11H22N6O
Molecular Weight254.34 g/mol
Exact Mass254.19
IUPAC NameN'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide
SMILESCC(C)CN(CCC(N)=NO)Cc1cn(C)nn1
InChIInChI=1S/C11H22N6O/c1-9(2)6-17(5-4-11(12)14-18)8-10-7-16(3)15-13-10/h7,9,18H,4-6,8H2,1-3H3,(H2,12,14)
InChIKeySECLMWIZHLCUIE-UHFFFAOYSA-N
XLogP0.41
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide (CID 107043274) is N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide is CC(C)CN(CCC(N)=NO)Cc1cn(C)nn1.
What is the InChIKey of N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide?
The InChIKey is SECLMWIZHLCUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6O/c1-9(2)6-17(5-4-11(12)14-18)8-10-7-16(3)15-13-10/h7,9,18H,4-6,8H2,1-3H3,(H2,12,14).
What are the key properties of N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide?
N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide has a molecular weight of 254.34 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide is sourced from PubChem (CID 107043274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).