N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide

C11H23N3O2 — CID 104891523

IUPACN'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCCCCC1CO
InChIInChI=1S/C11H23N3O2/c1-2-10(11(12)13-16)14-7-5-3-4-6-9(14)8-15/h9-10,15-16H,2-8H2,1H3,(H2,12,13)
InChIKeyYPTVUEXPKNTETG-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.75
Rot. Bonds4

About N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide

N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide (PubChem CID 104891523) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide
PubChem CID104891523
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC NameN'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCCCCC1CO
InChIInChI=1S/C11H23N3O2/c1-2-10(11(12)13-16)14-7-5-3-4-6-9(14)8-15/h9-10,15-16H,2-8H2,1H3,(H2,12,13)
InChIKeyYPTVUEXPKNTETG-UHFFFAOYSA-N
XLogP0.75
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
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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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide
CID 103370223
[(2S)-5-methoxyiminoazepan-2-yl]methanol
CID 172288388
ethane;[(6E)-6-methoxyiminoazepan-2-yl]methanol
CID 172288887
[(2S)-6-methoxyiminoazepan-2-yl]methanol
CID 172289075
N'-hydroxy-2-[2-(2-hydroxyethyl)piperidin-1-yl]propanimidamide
CID 76915141
N'-hydroxy-2-[2-(hydroxymethyl)piperidin-1-yl]propanimidamide
CID 76915170
N'-hydroxy-2-[2-(2-hydroxyethyl)piperidin-1-yl]butanimidamide
CID 76915550
N'-hydroxy-2-[2-(hydroxymethyl)piperidin-1-yl]butanimidamide
CID 76915826
N'-hydroxy-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propanimidamide
CID 76943977
N'-hydroxy-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butanimidamide
CID 76943982
N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]butanimidamide
CID 102632403
N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]propanimidamide
CID 102632416

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide?
The IUPAC name of N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide (CID 104891523) is N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide is CCC(C(N)=NO)N1CCCCCC1CO.
What is the InChIKey of N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide?
The InChIKey is YPTVUEXPKNTETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-2-10(11(12)13-16)14-7-5-3-4-6-9(14)8-15/h9-10,15-16H,2-8H2,1H3,(H2,12,13).
What are the key properties of N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide?
N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide has a molecular weight of 229.32 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide is sourced from PubChem (CID 104891523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).