N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

C23H26Cl2N4O5 — CID 126266800

About N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (PubChem CID 126266800) has the molecular formula C23H26Cl2N4O5 and a molecular weight of 509.39 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• PubChem CID: 126266800
• Molecular Formula: C23H26Cl2N4O5
• Molecular Weight: 509.39 g/mol
• Exact Mass: 508.13
• IUPAC Name: N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• SMILES: CC(C)OCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C23H26Cl2N4O5/c1-15(2)33-11-3-10-26-22(31)23(32)29-27-13-16-4-7-18(8-5-16)34-14-21(30)28-17-6-9-19(24)20(25)12-17/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,26,31)(H,28,30)(H,29,32)/b27-13-
• InChIKey: SYWGOPWINDRCTM-WKIKZPBSSA-N
• XLogP: 3.39
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (CID 126266800) is N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is CC(C)OCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The InChIKey is SYWGOPWINDRCTM-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H26Cl2N4O5/c1-15(2)33-11-3-10-26-22(31)23(32)29-27-13-16-4-7-18(8-5-16)34-14-21(30)28-17-6-9-19(24)20(25)12-17/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,26,31)(H,28,30)(H,29,32)/b27-13-.

What are the key properties of N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide has a molecular weight of 509.39 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is sourced from PubChem (CID 126266800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).