2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide

C16H24BrN3O — CID 107278750

IUPAC2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
SMILESCC(C)C1CCCN(c2ccc(/C(N)=N/O)c(Br)c2)CC1
InChIInChI=1S/C16H24BrN3O/c1-11(2)12-4-3-8-20(9-7-12)13-5-6-14(15(17)10-13)16(18)19-21/h5-6,10-12,21H,3-4,7-9H2,1-2H3,(H2,18,19)
InChIKeyZRAHAXAKBPSVNB-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.81
Rot. Bonds3

About 2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide

2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide (PubChem CID 107278750) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
PubChem CID107278750
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
SMILESCC(C)C1CCCN(c2ccc(/C(N)=N/O)c(Br)c2)CC1
InChIInChI=1S/C16H24BrN3O/c1-11(2)12-4-3-8-20(9-7-12)13-5-6-14(15(17)10-13)16(18)19-21/h5-6,10-12,21H,3-4,7-9H2,1-2H3,(H2,18,19)
InChIKeyZRAHAXAKBPSVNB-UHFFFAOYSA-N
XLogP3.81
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 81273838
2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 107278802
2-bromo-N'-hydroxy-4-(4-propylazepan-1-yl)benzenecarboximidamide
CID 107278749
2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 107278827
2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 114883288
2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 107278801
2-bromo-4-(2-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 107278551
4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide
CID 107280735
2-chloro-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625693
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107278745
2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107536051
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 107278710

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide (CID 107278750) is 2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide is CC(C)C1CCCN(c2ccc(/C(N)=N/O)c(Br)c2)CC1.
What is the InChIKey of 2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The InChIKey is ZRAHAXAKBPSVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-11(2)12-4-3-8-20(9-7-12)13-5-6-14(15(17)10-13)16(18)19-21/h5-6,10-12,21H,3-4,7-9H2,1-2H3,(H2,18,19).
What are the key properties of 2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide has a molecular weight of 354.29 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 107278750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).