N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

C26H25Cl2N3O5 — CID 3428521

About N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide (PubChem CID 3428521) has the molecular formula C26H25Cl2N3O5 and a molecular weight of 530.41 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide.

Molecular Properties

• Compound Name: N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
• PubChem CID: 3428521
• Molecular Formula: C26H25Cl2N3O5
• Molecular Weight: 530.41 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
• SMILES: COc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1
• InChI: InChI=1S/C26H25Cl2N3O5/c1-16(25(32)30-20-7-9-21(34-2)10-8-20)26(33)31-29-14-17-4-11-23(24(12-17)35-3)36-15-18-5-6-19(27)13-22(18)28/h4-14,16H,15H2,1-3H3,(H,30,32)(H,31,33)
• InChIKey: WPWZIEBIUFYTRU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?

The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide (CID 3428521) is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide.

What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?

The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide is COc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1.

What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?

The InChIKey is WPWZIEBIUFYTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5/c1-16(25(32)30-20-7-9-21(34-2)10-8-20)26(33)31-29-14-17-4-11-23(24(12-17)35-3)36-15-18-5-6-19(27)13-22(18)28/h4-14,16H,15H2,1-3H3,(H,30,32)(H,31,33).

What are the key properties of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide has a molecular weight of 530.41 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide is sourced from PubChem (CID 3428521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).