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

C12H25N3O2 — CID 55066359

IUPACN'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide
SMILESCC(C)N(CC/C(N)=N/O)CC1CCOCC1
InChIInChI=1S/C12H25N3O2/c1-10(2)15(6-3-12(13)14-16)9-11-4-7-17-8-5-11/h10-11,16H,3-9H2,1-2H3,(H2,13,14)
InChIKeyWVJZHZBAWVZMHJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.26
Rot. Bonds6

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

N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide (PubChem CID 55066359) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide
PubChem CID55066359
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC NameN'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide
SMILESCC(C)N(CC/C(N)=N/O)CC1CCOCC1
InChIInChI=1S/C12H25N3O2/c1-10(2)15(6-3-12(13)14-16)9-11-4-7-17-8-5-11/h10-11,16H,3-9H2,1-2H3,(H2,13,14)
InChIKeyWVJZHZBAWVZMHJ-UHFFFAOYSA-N
XLogP1.26
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.26
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-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide (CID 55066359) is N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide is CC(C)N(CC/C(N)=N/O)CC1CCOCC1.
What is the InChIKey of N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide?
The InChIKey is WVJZHZBAWVZMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-10(2)15(6-3-12(13)14-16)9-11-4-7-17-8-5-11/h10-11,16H,3-9H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide?
N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide has a molecular weight of 243.35 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide is sourced from PubChem (CID 55066359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).