N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide

C13H19N3O2 — CID 76916958

IUPACN'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILESCCCOc1nc2c(cc1C(N)=NO)CCCC2
InChIInChI=1S/C13H19N3O2/c1-2-7-18-13-10(12(14)16-17)8-9-5-3-4-6-11(9)15-13/h8,17H,2-7H2,1H3,(H2,14,16)
InChIKeyWCVZMTRGELWBEQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.84
Rot. Bonds4

About N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide

N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide (PubChem CID 76916958) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide
PubChem CID76916958
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILESCCCOc1nc2c(cc1C(N)=NO)CCCC2
InChIInChI=1S/C13H19N3O2/c1-2-7-18-13-10(12(14)16-17)8-9-5-3-4-6-11(9)15-13/h8,17H,2-7H2,1H3,(H2,14,16)
InChIKeyWCVZMTRGELWBEQ-UHFFFAOYSA-N
XLogP1.84
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide (CID 76916958) is N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide is CCCOc1nc2c(cc1C(N)=NO)CCCC2.
What is the InChIKey of N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The InChIKey is WCVZMTRGELWBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-7-18-13-10(12(14)16-17)8-9-5-3-4-6-11(9)15-13/h8,17H,2-7H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide has a molecular weight of 249.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide is sourced from PubChem (CID 76916958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).