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

C25H29BrN4O6 — CID 126158702

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

N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 126158702) has the molecular formula C25H29BrN4O6 and a molecular weight of 561.43 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
• PubChem CID: 126158702
• Molecular Formula: C25H29BrN4O6
• Molecular Weight: 561.43 g/mol
• Exact Mass: 560.13
• IUPAC Name: N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1
• InChI: InChI=1S/C25H29BrN4O6/c1-15-7-16(2)9-18(8-15)29-22(31)14-36-23-20(26)10-17(11-21(23)34-3)12-28-30-25(33)24(32)27-13-19-5-4-6-35-19/h7-12,19H,4-6,13-14H2,1-3H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t19-/m0/s1
• InChIKey: BBMCGMNGZWEXSG-RKHKPYNOSA-N
• XLogP: 2.84
• 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	561.43
LogP ≤ 5	2.84
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 126158702) is N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1.

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

The InChIKey is BBMCGMNGZWEXSG-RKHKPYNOSA-N. The full InChI is InChI=1S/C25H29BrN4O6/c1-15-7-16(2)9-18(8-15)29-22(31)14-36-23-20(26)10-17(11-21(23)34-3)12-28-30-25(33)24(32)27-13-19-5-4-6-35-19/h7-12,19H,4-6,13-14H2,1-3H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t19-/m0/s1.

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

N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 561.43 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126158702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).