2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide

C25H22Cl2IN3O5 — CID 4232210

About 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide (PubChem CID 4232210) has the molecular formula C25H22Cl2IN3O5 and a molecular weight of 642.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide
• PubChem CID: 4232210
• Molecular Formula: C25H22Cl2IN3O5
• Molecular Weight: 642.28 g/mol
• Exact Mass: 641.00
• IUPAC Name: 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(C=NNC(=O)CNc2ccc3c(c2)OCO3)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H22Cl2IN3O5/c1-2-33-23-8-15(7-20(28)25(23)34-13-16-3-4-17(26)9-19(16)27)11-30-31-24(32)12-29-18-5-6-21-22(10-18)36-14-35-21/h3-11,29H,2,12-14H2,1H3,(H,31,32)
• InChIKey: IIZMYCJRIMQBEF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 90.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.28
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide (CID 4232210) is 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide is CCOc1cc(C=NNC(=O)CNc2ccc3c(c2)OCO3)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide?

The InChIKey is IIZMYCJRIMQBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2IN3O5/c1-2-33-23-8-15(7-20(28)25(23)34-13-16-3-4-17(26)9-19(16)27)11-30-31-24(32)12-29-18-5-6-21-22(10-18)36-14-35-21/h3-11,29H,2,12-14H2,1H3,(H,31,32).

What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide?

2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide has a molecular weight of 642.28 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide is sourced from PubChem (CID 4232210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).