2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide

C12H17ClN4O — CID 76945351

IUPAC2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide
SMILESCN1CCN(c2cccc(Cl)c2C(N)=NO)CC1
InChIInChI=1S/C12H17ClN4O/c1-16-5-7-17(8-6-16)10-4-2-3-9(13)11(10)12(14)15-18/h2-4,18H,5-8H2,1H3,(H2,14,15)
InChIKeyXIGVJQVLRWYTAF-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.19
Rot. Bonds2

About 2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide

2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide (PubChem CID 76945351) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide
PubChem CID76945351
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide
SMILESCN1CCN(c2cccc(Cl)c2C(N)=NO)CC1
InChIInChI=1S/C12H17ClN4O/c1-16-5-7-17(8-6-16)10-4-2-3-9(13)11(10)12(14)15-18/h2-4,18H,5-8H2,1H3,(H2,14,15)
InChIKeyXIGVJQVLRWYTAF-UHFFFAOYSA-N
XLogP1.19
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide (CID 76945351) is 2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide is CN1CCN(c2cccc(Cl)c2C(N)=NO)CC1.
What is the InChIKey of 2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide?
The InChIKey is XIGVJQVLRWYTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-16-5-7-17(8-6-16)10-4-2-3-9(13)11(10)12(14)15-18/h2-4,18H,5-8H2,1H3,(H2,14,15).
What are the key properties of 2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide?
2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide has a molecular weight of 268.75 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 76945351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).