N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide

C15H20N4O2 — CID 106537052

IUPACN'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide
SMILESCOc1ccc2c(N(C)C(C)C/C(N)=N/O)nccc2c1
InChIInChI=1S/C15H20N4O2/c1-10(8-14(16)18-20)19(2)15-13-5-4-12(21-3)9-11(13)6-7-17-15/h4-7,9-10,20H,8H2,1-3H3,(H2,16,18)
InChIKeyJRXNTIJVQXCXCV-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.20
Rot. Bonds5

About N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide

N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide (PubChem CID 106537052) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide
PubChem CID106537052
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide
SMILESCOc1ccc2c(N(C)C(C)C/C(N)=N/O)nccc2c1
InChIInChI=1S/C15H20N4O2/c1-10(8-14(16)18-20)19(2)15-13-5-4-12(21-3)9-11(13)6-7-17-15/h4-7,9-10,20H,8H2,1-3H3,(H2,16,18)
InChIKeyJRXNTIJVQXCXCV-UHFFFAOYSA-N
XLogP2.20
TPSA83.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.20
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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Related Compounds

3-N-(7-methoxyisoquinolin-1-yl)-3-N-methylbutane-1,3-diamine
CID 106536587
4-[(6-methoxyisoquinolin-1-yl)-methylamino]butan-2-ol
CID 106541598
3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide
CID 76987843
N'-hydroxy-2-(4-methoxy-2-pyridinyl)ethanimidamide
CID 83875685
N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine
CID 106542836
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
CID 106536110
N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine
CID 106542944
N-(6-methoxyisoquinolin-1-yl)-N,3,3-trimethylbutanamide
CID 142430525
N'-(6-methoxyisoquinolin-1-yl)-N,N'-dimethylpropane-1,3-diamine
CID 106536904
3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 103173134
2-N-(6-methoxyisoquinolin-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 106539278

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide (CID 106537052) is N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide is COc1ccc2c(N(C)C(C)C/C(N)=N/O)nccc2c1.
What is the InChIKey of N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide?
The InChIKey is JRXNTIJVQXCXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10(8-14(16)18-20)19(2)15-13-5-4-12(21-3)9-11(13)6-7-17-15/h4-7,9-10,20H,8H2,1-3H3,(H2,16,18).
What are the key properties of N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide?
N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide has a molecular weight of 288.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide is sourced from PubChem (CID 106537052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).