N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide

C13H27N3O2 — CID 76942673

IUPACN'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide
SMILESCC(C)CN(CCC(N)=NO)CC1CCOCC1
InChIInChI=1S/C13H27N3O2/c1-11(2)9-16(6-3-13(14)15-17)10-12-4-7-18-8-5-12/h11-12,17H,3-10H2,1-2H3,(H2,14,15)
InChIKeyYPOLJGHBMRMYQO-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.51
Rot. Bonds7

About N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide

N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide (PubChem CID 76942673) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide
PubChem CID76942673
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC NameN'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide
SMILESCC(C)CN(CCC(N)=NO)CC1CCOCC1
InChIInChI=1S/C13H27N3O2/c1-11(2)9-16(6-3-13(14)15-17)10-12-4-7-18-8-5-12/h11-12,17H,3-10H2,1-2H3,(H2,14,15)
InChIKeyYPOLJGHBMRMYQO-UHFFFAOYSA-N
XLogP1.51
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(oxan-4-ylmethyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide (CID 76942673) is N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide is CC(C)CN(CCC(N)=NO)CC1CCOCC1.
What is the InChIKey of N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide?
The InChIKey is YPOLJGHBMRMYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-11(2)9-16(6-3-13(14)15-17)10-12-4-7-18-8-5-12/h11-12,17H,3-10H2,1-2H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide?
N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide has a molecular weight of 257.38 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide is sourced from PubChem (CID 76942673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).