2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide

C14H22BrN5O — CID 106875388

IUPAC2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide
SMILESCCC(/C(N)=N/O)N1CCN(c2nccc(C)c2Br)CC1
InChIInChI=1S/C14H22BrN5O/c1-3-11(13(16)18-21)19-6-8-20(9-7-19)14-12(15)10(2)4-5-17-14/h4-5,11,21H,3,6-9H2,1-2H3,(H2,16,18)
InChIKeyOEXXTRWZGXRYQW-UHFFFAOYSA-N
MW356.27 g/mol
LogP1.80
Rot. Bonds4

About 2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide

2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide (PubChem CID 106875388) has the molecular formula C14H22BrN5O and a molecular weight of 356.27 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide
PubChem CID106875388
Molecular FormulaC14H22BrN5O
Molecular Weight356.27 g/mol
Exact Mass355.10
IUPAC Name2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide
SMILESCCC(/C(N)=N/O)N1CCN(c2nccc(C)c2Br)CC1
InChIInChI=1S/C14H22BrN5O/c1-3-11(13(16)18-21)19-6-8-20(9-7-19)14-12(15)10(2)4-5-17-14/h4-5,11,21H,3,6-9H2,1-2H3,(H2,16,18)
InChIKeyOEXXTRWZGXRYQW-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide (CID 106875388) is 2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide is CCC(/C(N)=N/O)N1CCN(c2nccc(C)c2Br)CC1.
What is the InChIKey of 2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
The InChIKey is OEXXTRWZGXRYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN5O/c1-3-11(13(16)18-21)19-6-8-20(9-7-19)14-12(15)10(2)4-5-17-14/h4-5,11,21H,3,6-9H2,1-2H3,(H2,16,18).
What are the key properties of 2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide has a molecular weight of 356.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-N'-hydroxybutanimidamide is sourced from PubChem (CID 106875388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).