1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide

C12H17BrN4O — CID 104797630

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
SMILESN/C(=N/O)C1CCCCN1Cc1cncc(Br)c1
InChIInChI=1S/C12H17BrN4O/c13-10-5-9(6-15-7-10)8-17-4-2-1-3-11(17)12(14)16-18/h5-7,11,18H,1-4,8H2,(H2,14,16)
InChIKeyNVLBJFQBQLZDFZ-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.95
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide

1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide (PubChem CID 104797630) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
PubChem CID104797630
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
SMILESN/C(=N/O)C1CCCCN1Cc1cncc(Br)c1
InChIInChI=1S/C12H17BrN4O/c13-10-5-9(6-15-7-10)8-17-4-2-1-3-11(17)12(14)16-18/h5-7,11,18H,1-4,8H2,(H2,14,16)
InChIKeyNVLBJFQBQLZDFZ-UHFFFAOYSA-N
XLogP1.95
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.95
H-Bond Donors ≤ 52
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

1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041916
[1-[(5-bromo-3-pyridinyl)methyl]piperidin-2-yl]methanamine
CID 115741342
ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate
CID 113222665
N'-hydroxy-1-(pyridin-3-ylmethyl)piperidine-2-carboximidamide
CID 77041710
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-2-yl]methanamine
CID 115741520
1-[(3,4-dimethylphenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041448
1-[(3-chlorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041337
1-[(1-ethylpyrazol-4-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77036051
1-[(3-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 102978042
1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile
CID 104797256
3-bromo-5-[(2-propan-2-ylpyrrolidin-1-yl)methyl]pyridine
CID 115593313
N'-hydroxy-1-(quinolin-6-ylmethyl)piperidine-2-carboximidamide
CID 77036050

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide (CID 104797630) is 1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide is N/C(=N/O)C1CCCCN1Cc1cncc(Br)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
The InChIKey is NVLBJFQBQLZDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c13-10-5-9(6-15-7-10)8-17-4-2-1-3-11(17)12(14)16-18/h5-7,11,18H,1-4,8H2,(H2,14,16).
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide has a molecular weight of 313.20 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide is sourced from PubChem (CID 104797630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).