N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide

C14H18N4O2 — CID 106537045

IUPACN'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide
SMILESCC(CN(C)c1nccc2ccc(O)cc12)/C(N)=N/O
InChIInChI=1S/C14H18N4O2/c1-9(13(15)17-20)8-18(2)14-12-7-11(19)4-3-10(12)5-6-16-14/h3-7,9,19-20H,8H2,1-2H3,(H2,15,17)
InChIKeyPNWDJVHVVQAUIN-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.76
Rot. Bonds4

About N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide

N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide (PubChem CID 106537045) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide
PubChem CID106537045
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide
SMILESCC(CN(C)c1nccc2ccc(O)cc12)/C(N)=N/O
InChIInChI=1S/C14H18N4O2/c1-9(13(15)17-20)8-18(2)14-12-7-11(19)4-3-10(12)5-6-16-14/h3-7,9,19-20H,8H2,1-2H3,(H2,15,17)
InChIKeyPNWDJVHVVQAUIN-UHFFFAOYSA-N
XLogP1.76
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.76
H-Bond Donors ≤ 53
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 N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide?
The IUPAC name of N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide (CID 106537045) is N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide is CC(CN(C)c1nccc2ccc(O)cc12)/C(N)=N/O.
What is the InChIKey of N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide?
The InChIKey is PNWDJVHVVQAUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9(13(15)17-20)8-18(2)14-12-7-11(19)4-3-10(12)5-6-16-14/h3-7,9,19-20H,8H2,1-2H3,(H2,15,17).
What are the key properties of N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide?
N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide has a molecular weight of 274.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide is sourced from PubChem (CID 106537045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).