N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide

C13H13ClN4O — CID 19377763

IUPACN'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide
SMILESN/C(=N\c1cnc2c(c1Cl)CCCC2)c1ccon1
InChIInChI=1S/C13H13ClN4O/c14-12-8-3-1-2-4-9(8)16-7-11(12)17-13(15)10-5-6-19-18-10/h5-7H,1-4H2,(H2,15,17)
InChIKeyJQNQPRLWKVBSDQ-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.64
Rot. Bonds2

About N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide

N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide (PubChem CID 19377763) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide
PubChem CID19377763
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC NameN'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide
SMILESN/C(=N\c1cnc2c(c1Cl)CCCC2)c1ccon1
InChIInChI=1S/C13H13ClN4O/c14-12-8-3-1-2-4-9(8)16-7-11(12)17-13(15)10-5-6-19-18-10/h5-7H,1-4H2,(H2,15,17)
InChIKeyJQNQPRLWKVBSDQ-UHFFFAOYSA-N
XLogP2.64
TPSA77.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide?
The IUPAC name of N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide (CID 19377763) is N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide.
What is the SMILES notation for N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide?
The canonical SMILES for N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide is N/C(=N\c1cnc2c(c1Cl)CCCC2)c1ccon1.
What is the InChIKey of N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide?
The InChIKey is JQNQPRLWKVBSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c14-12-8-3-1-2-4-9(8)16-7-11(12)17-13(15)10-5-6-19-18-10/h5-7H,1-4H2,(H2,15,17).
What are the key properties of N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide?
N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide has a molecular weight of 276.73 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-5,6,7,8-tetrahydroquinolin-3-yl)-1,2-oxazole-3-carboximidamide is sourced from PubChem (CID 19377763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).