2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide

C14H20BrN3O2 — CID 107404768

IUPAC2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
SMILESCC1(O)CCCN(c2cccc(Br)c2/C(N)=N/O)CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(19)6-3-8-18(9-7-14)11-5-2-4-10(15)12(11)13(16)17-20/h2,4-5,19-20H,3,6-9H2,1H3,(H2,16,17)
InChIKeyVBHKSNOOXAZGDJ-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.28
Rot. Bonds2

About 2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide

2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide (PubChem CID 107404768) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
PubChem CID107404768
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
SMILESCC1(O)CCCN(c2cccc(Br)c2/C(N)=N/O)CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(19)6-3-8-18(9-7-14)11-5-2-4-10(15)12(11)13(16)17-20/h2,4-5,19-20H,3,6-9H2,1H3,(H2,16,17)
InChIKeyVBHKSNOOXAZGDJ-UHFFFAOYSA-N
XLogP2.28
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
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

5-fluoro-N'-hydroxy-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404752
2-bromo-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107480082
2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480120
1-[4-(Aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol
CID 107532543
2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide
CID 107535984
2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535985
2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 107535995
2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536019
2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
CID 107536021
2-bromo-3-fluoro-N'-hydroxy-4-(3-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 107536029
2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 107536038
2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107536061

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide (CID 107404768) is 2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide is CC1(O)CCCN(c2cccc(Br)c2/C(N)=N/O)CC1.
What is the InChIKey of 2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide?
The InChIKey is VBHKSNOOXAZGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(19)6-3-8-18(9-7-14)11-5-2-4-10(15)12(11)13(16)17-20/h2,4-5,19-20H,3,6-9H2,1H3,(H2,16,17).
What are the key properties of 2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide?
2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide has a molecular weight of 342.24 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 107404768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).