2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide

C14H22BrN5O — CID 104797626

IUPAC2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(C)(/C(N)=N/O)N1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C14H22BrN5O/c1-14(2,13(16)18-21)20-7-5-19(6-8-20)10-12-4-3-11(15)9-17-12/h3-4,9,21H,5-8,10H2,1-2H3,(H2,16,18)
InChIKeyOPEDCJWBGRESFC-UHFFFAOYSA-N
MW356.27 g/mol
LogP1.49
Rot. Bonds4

About 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide

2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 104797626) has the molecular formula C14H22BrN5O and a molecular weight of 356.27 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
PubChem CID104797626
Molecular FormulaC14H22BrN5O
Molecular Weight356.27 g/mol
Exact Mass355.10
IUPAC Name2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(C)(/C(N)=N/O)N1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C14H22BrN5O/c1-14(2,13(16)18-21)20-7-5-19(6-8-20)10-12-4-3-11(15)9-17-12/h3-4,9,21H,5-8,10H2,1-2H3,(H2,16,18)
InChIKeyOPEDCJWBGRESFC-UHFFFAOYSA-N
XLogP1.49
TPSA77.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]propanimidamide
CID 82865429
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 77012166
1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
CID 23438151
2-(azetidin-1-ylmethyl)-5-bromopyridine
CID 105484340
5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
CID 158558565
2-(5-bromo-2-pyridinyl)-N'-hydroxyethanimidamide
CID 130167206
5-bromo-2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 133302563
(2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
CID 95338125
1-[(5-bromo-2-pyridinyl)methyl]piperidine-3-carboxamide
CID 115622557
5-bromo-2-[(4-fluoropiperidin-1-yl)methyl]pyridine
CID 164659359
[1-[(5-bromo-2-pyridinyl)methyl]piperidin-4-yl]methanol
CID 115622436
1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperidin-3-ol
CID 103898383

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide (CID 104797626) is 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide is CC(C)(/C(N)=N/O)N1CCN(Cc2ccc(Br)cn2)CC1.
What is the InChIKey of 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is OPEDCJWBGRESFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN5O/c1-14(2,13(16)18-21)20-7-5-19(6-8-20)10-12-4-3-11(15)9-17-12/h3-4,9,21H,5-8,10H2,1-2H3,(H2,16,18).
What are the key properties of 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 356.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 104797626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).