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

C12H17N3O2 — CID 55154278

IUPACN'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccccc1N1CCCOCC1
InChIInChI=1S/C12H17N3O2/c13-12(14-16)10-4-1-2-5-11(10)15-6-3-8-17-9-7-15/h1-2,4-5,16H,3,6-9H2,(H2,13,14)
InChIKeyRTMYLLQKZDBTPO-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.01
Rot. Bonds2

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

N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide (PubChem CID 55154278) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide
PubChem CID55154278
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccccc1N1CCCOCC1
InChIInChI=1S/C12H17N3O2/c13-12(14-16)10-4-1-2-5-11(10)15-6-3-8-17-9-7-15/h1-2,4-5,16H,3,6-9H2,(H2,13,14)
InChIKeyRTMYLLQKZDBTPO-UHFFFAOYSA-N
XLogP1.01
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.01
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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Related Compounds

N'-hydroxy-2-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 43199964
N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 76979954
2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 79189095
2-morpholin-4-ylbenzohydrazide
CID 7148386
N'-hydroxy-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 107227549
2-(2-morpholin-4-ylphenyl)-2-oxoacetic acid
CID 117341791
N'-hydroxy-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 82696609
N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 102958200
5-fluoro-N'-hydroxy-2-pyrrolidin-1-ylbenzenecarboximidamide
CID 77016942
2-chloro-6-(1,4-oxazepan-4-yl)aniline
CID 104834491
N'-(2-piperidin-1-ylphenyl)morpholine-4-carboximidamide
CID 15746476
2-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76928015

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide (CID 55154278) is N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide is N/C(=N/O)c1ccccc1N1CCCOCC1.
What is the InChIKey of N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide?
The InChIKey is RTMYLLQKZDBTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-12(14-16)10-4-1-2-5-11(10)15-6-3-8-17-9-7-15/h1-2,4-5,16H,3,6-9H2,(H2,13,14).
What are the key properties of N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide?
N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide has a molecular weight of 235.29 g/mol, XLogP of 1.01, 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)benzenecarboximidamide is sourced from PubChem (CID 55154278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).