N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide

C25H31IN4O5 — CID 126164981

About N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide

N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126164981) has the molecular formula C25H31IN4O5 and a molecular weight of 594.45 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126164981
• Molecular Formula: C25H31IN4O5
• Molecular Weight: 594.45 g/mol
• Exact Mass: 594.13
• IUPAC Name: N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
• SMILES: CC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
• InChI: InChI=1S/C25H31IN4O5/c1-7-17(5)28-24(32)25(33)30-27-12-18-10-19(26)23(20(11-18)34-6)35-13-21(31)29-22-15(3)8-14(2)9-16(22)4/h8-12,17H,7,13H2,1-6H3,(H,28,32)(H,29,31)(H,30,33)/b27-12-/t17-/m1/s1
• InChIKey: YGVTWOLVCIXCTF-DXOYIPFMSA-N
• XLogP: 3.61
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide (CID 126164981) is N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide is CC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1.

What is the InChIKey of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?

The InChIKey is YGVTWOLVCIXCTF-DXOYIPFMSA-N. The full InChI is InChI=1S/C25H31IN4O5/c1-7-17(5)28-24(32)25(33)30-27-12-18-10-19(26)23(20(11-18)34-6)35-13-21(31)29-22-15(3)8-14(2)9-16(22)4/h8-12,17H,7,13H2,1-6H3,(H,28,32)(H,29,31)(H,30,33)/b27-12-/t17-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?

N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 594.45 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126164981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).