5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide

C16H26ClN3O — CID 79490935

IUPAC5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
SMILESCCC(CC)N(CC(C)C)c1ccc(Cl)cc1C(N)=NO
InChIInChI=1S/C16H26ClN3O/c1-5-13(6-2)20(10-11(3)4)15-8-7-12(17)9-14(15)16(18)19-21/h7-9,11,13,21H,5-6,10H2,1-4H3,(H2,18,19)
InChIKeyQJTBSFYFKIQLRN-UHFFFAOYSA-N
MW311.86 g/mol
LogP4.09
Rot. Bonds7

About 5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide

5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide (PubChem CID 79490935) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
PubChem CID79490935
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
SMILESCCC(CC)N(CC(C)C)c1ccc(Cl)cc1C(N)=NO
InChIInChI=1S/C16H26ClN3O/c1-5-13(6-2)20(10-11(3)4)15-8-7-12(17)9-14(15)16(18)19-21/h7-9,11,13,21H,5-6,10H2,1-4H3,(H2,18,19)
InChIKeyQJTBSFYFKIQLRN-UHFFFAOYSA-N
XLogP4.09
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of 5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide (CID 79490935) is 5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for 5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide is CCC(CC)N(CC(C)C)c1ccc(Cl)cc1C(N)=NO.
What is the InChIKey of 5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide?
The InChIKey is QJTBSFYFKIQLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-5-13(6-2)20(10-11(3)4)15-8-7-12(17)9-14(15)16(18)19-21/h7-9,11,13,21H,5-6,10H2,1-4H3,(H2,18,19).
What are the key properties of 5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide?
5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide has a molecular weight of 311.86 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 79490935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).