N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide

C16H31N3O2 — CID 79902213

IUPACN'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide
SMILESCC(C)CN(CCC(N)=NO)C1CCOC2(CCCC2)C1
InChIInChI=1S/C16H31N3O2/c1-13(2)12-19(9-5-15(17)18-20)14-6-10-21-16(11-14)7-3-4-8-16/h13-14,20H,3-12H2,1-2H3,(H2,17,18)
InChIKeyXFUNJVHQIYKTED-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.57
Rot. Bonds6

About N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide

N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide (PubChem CID 79902213) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide
PubChem CID79902213
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC NameN'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide
SMILESCC(C)CN(CCC(N)=NO)C1CCOC2(CCCC2)C1
InChIInChI=1S/C16H31N3O2/c1-13(2)12-19(9-5-15(17)18-20)14-6-10-21-16(11-14)7-3-4-8-16/h13-14,20H,3-12H2,1-2H3,(H2,17,18)
InChIKeyXFUNJVHQIYKTED-UHFFFAOYSA-N
XLogP2.57
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.57
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(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide (CID 79902213) is N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide is CC(C)CN(CCC(N)=NO)C1CCOC2(CCCC2)C1.
What is the InChIKey of N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide?
The InChIKey is XFUNJVHQIYKTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-13(2)12-19(9-5-15(17)18-20)14-6-10-21-16(11-14)7-3-4-8-16/h13-14,20H,3-12H2,1-2H3,(H2,17,18).
What are the key properties of N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide?
N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide has a molecular weight of 297.44 g/mol, XLogP of 2.57, 6 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(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide is sourced from PubChem (CID 79902213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).