N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

C25H25Cl2IN2O4 — CID 99945092

About N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 99945092) has the molecular formula C25H25Cl2IN2O4 and a molecular weight of 615.30 g/mol. Its IUPAC name is N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
• PubChem CID: 99945092
• Molecular Formula: C25H25Cl2IN2O4
• Molecular Weight: 615.30 g/mol
• Exact Mass: 614.02
• IUPAC Name: N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
• SMILES: CCOc1cc(/C=N\NCc2ccc(OC)c(OC)c2)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H25Cl2IN2O4/c1-4-33-24-11-17(14-30-29-13-16-5-8-22(31-2)23(10-16)32-3)9-21(28)25(24)34-15-18-6-7-19(26)12-20(18)27/h5-12,14,29H,4,13,15H2,1-3H3/b30-14-
• InChIKey: UCACVRXCIUOSKO-CPDSRJINSA-N
• XLogP: 6.72
• TPSA: 61.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.30
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?

The IUPAC name of N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 99945092) is N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

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

The canonical SMILES for N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is CCOc1cc(/C=N\NCc2ccc(OC)c(OC)c2)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?

The InChIKey is UCACVRXCIUOSKO-CPDSRJINSA-N. The full InChI is InChI=1S/C25H25Cl2IN2O4/c1-4-33-24-11-17(14-30-29-13-16-5-8-22(31-2)23(10-16)32-3)9-21(28)25(24)34-15-18-6-7-19(26)12-20(18)27/h5-12,14,29H,4,13,15H2,1-3H3/b30-14-.

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

N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 615.30 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 99945092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).