3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide

C14H18N4O2 — CID 106537040

IUPAC3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CC/C(N)=N/O)c1nccc2ccc(O)cc12
InChIInChI=1S/C14H18N4O2/c1-2-18(8-6-13(15)17-20)14-12-9-11(19)4-3-10(12)5-7-16-14/h3-5,7,9,19-20H,2,6,8H2,1H3,(H2,15,17)
InChIKeyKCVMTUFLPOGMMU-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.90
Rot. Bonds5

About 3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide

3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide (PubChem CID 106537040) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide
PubChem CID106537040
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CC/C(N)=N/O)c1nccc2ccc(O)cc12
InChIInChI=1S/C14H18N4O2/c1-2-18(8-6-13(15)17-20)14-12-9-11(19)4-3-10(12)5-7-16-14/h3-5,7,9,19-20H,2,6,8H2,1H3,(H2,15,17)
InChIKeyKCVMTUFLPOGMMU-UHFFFAOYSA-N
XLogP1.90
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.90
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 3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide (CID 106537040) is 3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide is CCN(CC/C(N)=N/O)c1nccc2ccc(O)cc12.
What is the InChIKey of 3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide?
The InChIKey is KCVMTUFLPOGMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-18(8-6-13(15)17-20)14-12-9-11(19)4-3-10(12)5-7-16-14/h3-5,7,9,19-20H,2,6,8H2,1H3,(H2,15,17).
What are the key properties of 3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide?
3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide has a molecular weight of 274.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 106537040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).