2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide

C17H27N3O — CID 76939083

IUPAC2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)c(N2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C17H27N3O/c1-12-5-6-14(16(18)19-21)15(11-12)20-9-7-13(8-10-20)17(2,3)4/h5-6,11,13,21H,7-10H2,1-4H3,(H2,18,19)
InChIKeyPVKJVIKUBZUVIY-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.35
Rot. Bonds2

About 2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide

2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide (PubChem CID 76939083) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
PubChem CID76939083
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)c(N2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C17H27N3O/c1-12-5-6-14(16(18)19-21)15(11-12)20-9-7-13(8-10-20)17(2,3)4/h5-6,11,13,21H,7-10H2,1-4H3,(H2,18,19)
InChIKeyPVKJVIKUBZUVIY-UHFFFAOYSA-N
XLogP3.35
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.35
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 2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The IUPAC name of 2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide (CID 76939083) is 2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The canonical SMILES for 2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide is Cc1ccc(C(N)=NO)c(N2CCC(C(C)(C)C)CC2)c1.
What is the InChIKey of 2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The InChIKey is PVKJVIKUBZUVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12-5-6-14(16(18)19-21)15(11-12)20-9-7-13(8-10-20)17(2,3)4/h5-6,11,13,21H,7-10H2,1-4H3,(H2,18,19).
What are the key properties of 2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide has a molecular weight of 289.42 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide is sourced from PubChem (CID 76939083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).