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

C16H24BrN3O — CID 114883288

IUPAC2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
SMILESCC(C)C1CCCN(c2cccc(Br)c2/C(N)=N/O)CC1
InChIInChI=1S/C16H24BrN3O/c1-11(2)12-5-4-9-20(10-8-12)14-7-3-6-13(17)15(14)16(18)19-21/h3,6-7,11-12,21H,4-5,8-10H2,1-2H3,(H2,18,19)
InChIKeyTZYBJVJBJVJDNZ-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.81
Rot. Bonds3

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

2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide (PubChem CID 114883288) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
PubChem CID114883288
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
SMILESCC(C)C1CCCN(c2cccc(Br)c2/C(N)=N/O)CC1
InChIInChI=1S/C16H24BrN3O/c1-11(2)12-5-4-9-20(10-8-12)14-7-3-6-13(17)15(14)16(18)19-21/h3,6-7,11-12,21H,4-5,8-10H2,1-2H3,(H2,18,19)
InChIKeyTZYBJVJBJVJDNZ-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

2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid
CID 114888271
2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
CID 114883297
2-bromo-N'-hydroxy-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 106587055
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide
CID 114883329
2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404768
2-bromo-N'-hydroxy-6-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 114883077
2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 107278750
2-bromo-6-[4-(cyclopropylmethyl)piperazin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 114883165
2-[4-(1-aminoethyl)piperidin-1-yl]-6-bromobenzamide
CID 114884814
2-bromo-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883345
3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 77024723
2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77002018

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide (CID 114883288) is 2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide is CC(C)C1CCCN(c2cccc(Br)c2/C(N)=N/O)CC1.
What is the InChIKey of 2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The InChIKey is TZYBJVJBJVJDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-11(2)12-5-4-9-20(10-8-12)14-7-3-6-13(17)15(14)16(18)19-21/h3,6-7,11-12,21H,4-5,8-10H2,1-2H3,(H2,18,19).
What are the key properties of 2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
2-bromo-N'-hydroxy-6-(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-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 114883288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).