N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C25H29IN4O6 — CID 126171413

About N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 126171413) has the molecular formula C25H29IN4O6 and a molecular weight of 608.43 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
• PubChem CID: 126171413
• Molecular Formula: C25H29IN4O6
• Molecular Weight: 608.43 g/mol
• Exact Mass: 608.11
• IUPAC Name: N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc(I)c1OCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C25H29IN4O6/c1-15-6-4-7-16(2)22(15)29-21(31)14-36-23-19(26)10-17(11-20(23)34-3)12-28-30-25(33)24(32)27-13-18-8-5-9-35-18/h4,6-7,10-12,18H,5,8-9,13-14H2,1-3H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t18-/m0/s1
• InChIKey: SYVLNPIAXXZWSI-DGRZZPGRSA-N
• XLogP: 2.68
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.43
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 126171413) is N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc(I)c1OCC(=O)Nc1c(C)cccc1C.

What is the InChIKey of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The InChIKey is SYVLNPIAXXZWSI-DGRZZPGRSA-N. The full InChI is InChI=1S/C25H29IN4O6/c1-15-6-4-7-16(2)22(15)29-21(31)14-36-23-19(26)10-17(11-20(23)34-3)12-28-30-25(33)24(32)27-13-18-8-5-9-35-18/h4,6-7,10-12,18H,5,8-9,13-14H2,1-3H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t18-/m0/s1.

What are the key properties of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 608.43 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126171413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).