5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide

C15H16BrN3O2 — CID 114892744

IUPAC5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide
SMILESN/C(=N/O)c1cc(Br)ccc1OCCCc1ccncc1
InChIInChI=1S/C15H16BrN3O2/c16-12-3-4-14(13(10-12)15(17)19-20)21-9-1-2-11-5-7-18-8-6-11/h3-8,10,20H,1-2,9H2,(H2,17,19)
InChIKeyYQDCTUKNZDPJJQ-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.95
Rot. Bonds6

About 5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide

5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide (PubChem CID 114892744) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide
PubChem CID114892744
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide
SMILESN/C(=N/O)c1cc(Br)ccc1OCCCc1ccncc1
InChIInChI=1S/C15H16BrN3O2/c16-12-3-4-14(13(10-12)15(17)19-20)21-9-1-2-11-5-7-18-8-6-11/h3-8,10,20H,1-2,9H2,(H2,17,19)
InChIKeyYQDCTUKNZDPJJQ-UHFFFAOYSA-N
XLogP2.95
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bromo-2-(3-pyridin-4-ylpropoxy)benzaldehyde
CID 104952350
4-bromo-N'-hydroxy-2-(2-pyridin-2-ylethoxy)benzenecarboximidamide
CID 114904269
5-fluoro-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide
CID 63668335
N'-hydroxy-6-methyl-2-(3-pyridin-4-ylpropoxy)pyrimidine-4-carboximidamide
CID 136907231
5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
CID 107043336
5-bromo-2-(cyclopropylmethoxymethoxy)-N'-hydroxybenzenecarboximidamide
CID 106929693
5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde
CID 60892649
2-amino-5-(3-pyridin-4-ylpropoxy)benzamide
CID 61306005
4-bromo-N'-hydroxy-2-(2-thiophen-2-ylethoxy)benzenecarboximidamide
CID 114904301
5-bromo-2-[(2-bromo-4-fluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 83136108
2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide
CID 107278992
3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
CID 63087479

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide?
The IUPAC name of 5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide (CID 114892744) is 5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide.
What is the SMILES notation for 5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide?
The canonical SMILES for 5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide is N/C(=N/O)c1cc(Br)ccc1OCCCc1ccncc1.
What is the InChIKey of 5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide?
The InChIKey is YQDCTUKNZDPJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c16-12-3-4-14(13(10-12)15(17)19-20)21-9-1-2-11-5-7-18-8-6-11/h3-8,10,20H,1-2,9H2,(H2,17,19).
What are the key properties of 5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide?
5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide has a molecular weight of 350.22 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide is sourced from PubChem (CID 114892744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).