2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide

C14H20BrN3O2 — CID 107278824

IUPAC2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCCCCC2CO)cc1Br
InChIInChI=1S/C14H20BrN3O2/c15-13-8-10(5-6-12(13)14(16)17-20)18-7-3-1-2-4-11(18)9-19/h5-6,8,11,19-20H,1-4,7,9H2,(H2,16,17)
InChIKeyFBZPQOHPGNYBKQ-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.28
Rot. Bonds3

About 2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide

2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide (PubChem CID 107278824) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
PubChem CID107278824
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCCCCC2CO)cc1Br
InChIInChI=1S/C14H20BrN3O2/c15-13-8-10(5-6-12(13)14(16)17-20)18-7-3-1-2-4-11(18)9-19/h5-6,8,11,19-20H,1-4,7,9H2,(H2,16,17)
InChIKeyFBZPQOHPGNYBKQ-UHFFFAOYSA-N
XLogP2.28
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.28
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

2-bromo-4-(2-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 107278551
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 107278710
2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 107278801
[1-(3,4-dimethoxyphenyl)piperidin-2-yl]methanol
CID 117028012
N'-hydroxy-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarboximidamide
CID 76938795
4-[2-(hydroxymethyl)piperidin-1-yl]benzene-1,2-diol
CID 68535089
2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
CID 116634940
2-bromo-N'-hydroxy-4-(4-propylazepan-1-yl)benzenecarboximidamide
CID 107278749
4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
CID 116634846
2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 107278827
2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 107278750
2-bromo-4-(2,5-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107278566

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide (CID 107278824) is 2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide is N/C(=N/O)c1ccc(N2CCCCCC2CO)cc1Br.
What is the InChIKey of 2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide?
The InChIKey is FBZPQOHPGNYBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c15-13-8-10(5-6-12(13)14(16)17-20)18-7-3-1-2-4-11(18)9-19/h5-6,8,11,19-20H,1-4,7,9H2,(H2,16,17).
What are the key properties of 2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide?
2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide has a molecular weight of 342.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 107278824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).