4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide

C22H24IN3O6 — CID 126025224

About 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide

4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide (PubChem CID 126025224) has the molecular formula C22H24IN3O6 and a molecular weight of 553.35 g/mol. Its IUPAC name is 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
• PubChem CID: 126025224
• Molecular Formula: C22H24IN3O6
• Molecular Weight: 553.35 g/mol
• Exact Mass: 553.07
• IUPAC Name: 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
• SMILES: COc1cc(C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)ccc1I
• InChI: InChI=1S/C22H24IN3O6/c1-29-19-12-16(4-5-17(19)23)22(28)25-24-13-15-3-6-18(20(11-15)30-2)32-14-21(27)26-7-9-31-10-8-26/h3-6,11-13H,7-10,14H2,1-2H3,(H,25,28)/b24-13+
• InChIKey: XMLYGNXFQURLBM-ZMOGYAJESA-N
• XLogP: 2.31
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.35
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?

The IUPAC name of 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide (CID 126025224) is 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide is COc1cc(C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)ccc1I.

What is the InChIKey of 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?

The InChIKey is XMLYGNXFQURLBM-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H24IN3O6/c1-29-19-12-16(4-5-17(19)23)22(28)25-24-13-15-3-6-18(20(11-15)30-2)32-14-21(27)26-7-9-31-10-8-26/h3-6,11-13H,7-10,14H2,1-2H3,(H,25,28)/b24-13+.

What are the key properties of 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?

4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide has a molecular weight of 553.35 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126025224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).