N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide

C8H17N3O2 — CID 62974852

IUPACN'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide
SMILESCC(/C(N)=N/O)N1CCCOCC1
InChIInChI=1S/C8H17N3O2/c1-7(8(9)10-12)11-3-2-5-13-6-4-11/h7,12H,2-6H2,1H3,(H2,9,10)
InChIKeyKJZARVHNCNWXMA-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.16
Rot. Bonds2

About N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide

N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide (PubChem CID 62974852) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide
PubChem CID62974852
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC NameN'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide
SMILESCC(/C(N)=N/O)N1CCCOCC1
InChIInChI=1S/C8H17N3O2/c1-7(8(9)10-12)11-3-2-5-13-6-4-11/h7,12H,2-6H2,1H3,(H2,9,10)
InChIKeyKJZARVHNCNWXMA-UHFFFAOYSA-N
XLogP-0.16
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.16
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-2-(1,4-oxazepan-4-yl)propanimidamide?
The IUPAC name of N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide (CID 62974852) is N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide?
The canonical SMILES for N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide is CC(/C(N)=N/O)N1CCCOCC1.
What is the InChIKey of N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide?
The InChIKey is KJZARVHNCNWXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-7(8(9)10-12)11-3-2-5-13-6-4-11/h7,12H,2-6H2,1H3,(H2,9,10).
What are the key properties of N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide?
N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide has a molecular weight of 187.24 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(1,4-oxazepan-4-yl)propanimidamide is sourced from PubChem (CID 62974852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).