2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide

C13H18BrN3O2 — CID 107278827

IUPAC2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
SMILESCC1CN(c2ccc(/C(N)=N/O)c(Br)c2)CCC1O
InChIInChI=1S/C13H18BrN3O2/c1-8-7-17(5-4-12(8)18)9-2-3-10(11(14)6-9)13(15)16-19/h2-3,6,8,12,18-19H,4-5,7H2,1H3,(H2,15,16)
InChIKeyLWWNCWGVZZVTCL-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.75
Rot. Bonds2

About 2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide

2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide (PubChem CID 107278827) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
PubChem CID107278827
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
SMILESCC1CN(c2ccc(/C(N)=N/O)c(Br)c2)CCC1O
InChIInChI=1S/C13H18BrN3O2/c1-8-7-17(5-4-12(8)18)9-2-3-10(11(14)6-9)13(15)16-19/h2-3,6,8,12,18-19H,4-5,7H2,1H3,(H2,15,16)
InChIKeyLWWNCWGVZZVTCL-UHFFFAOYSA-N
XLogP1.75
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.75
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

2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 107278802
2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 107278801
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107278745
2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 107278750
4-chloro-N'-hydroxy-2-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678753
2-bromo-N'-hydroxy-4-(4-propylazepan-1-yl)benzenecarboximidamide
CID 107278749
2-bromo-4-(2,5-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107278566
2-bromo-4-(2-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 107278551
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 107278710
N'-hydroxy-4-(3-hydroxypiperidin-1-yl)-2-methylbenzenecarboximidamide
CID 81278183
2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
CID 107278824

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide (CID 107278827) is 2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide is CC1CN(c2ccc(/C(N)=N/O)c(Br)c2)CCC1O.
What is the InChIKey of 2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide?
The InChIKey is LWWNCWGVZZVTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8-7-17(5-4-12(8)18)9-2-3-10(11(14)6-9)13(15)16-19/h2-3,6,8,12,18-19H,4-5,7H2,1H3,(H2,15,16).
What are the key properties of 2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide?
2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide has a molecular weight of 328.21 g/mol, XLogP of 1.75, 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-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 107278827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).