4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide

C25H30IN3O2 — CID 50868466

About 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide

4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50868466) has the molecular formula C25H30IN3O2 and a molecular weight of 531.44 g/mol. Its IUPAC name is 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 50868466
• Molecular Formula: C25H30IN3O2
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.14
• IUPAC Name: 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
• SMILES: CCCN1c2cc(C)c(/C=N/NC(=O)c3ccc(I)c(OC)c3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C25H30IN3O2/c1-7-10-29-22-11-16(2)19(12-20(22)17(3)14-25(29,4)5)15-27-28-24(30)18-8-9-21(26)23(13-18)31-6/h8-9,11-15H,7,10H2,1-6H3,(H,28,30)/b27-15+
• InChIKey: JOYLTNRVIKLLAZ-JFLMPSFJSA-N
• XLogP: 5.78
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide (CID 50868466) is 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?

The canonical SMILES for 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide is CCCN1c2cc(C)c(/C=N/NC(=O)c3ccc(I)c(OC)c3)cc2C(C)=CC1(C)C.

What is the InChIKey of 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is JOYLTNRVIKLLAZ-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H30IN3O2/c1-7-10-29-22-11-16(2)19(12-20(22)17(3)14-25(29,4)5)15-27-28-24(30)18-8-9-21(26)23(13-18)31-6/h8-9,11-15H,7,10H2,1-6H3,(H,28,30)/b27-15+.

What are the key properties of 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?

4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 531.44 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50868466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).