1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea

C30H38N4O6 — CID 73055894

About 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea

1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea (PubChem CID 73055894) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
• PubChem CID: 73055894
• Molecular Formula: C30H38N4O6
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.28
• IUPAC Name: 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
• SMILES: COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O
• InChI: InChI=1S/C30H38N4O6/c1-19-15-23(40-14-8-13-34(3)4)10-12-26(19)32-30(35)31-22-17-25(29(39-7)28(18-22)38-6)21-9-11-24(20(2)33-36)27(16-21)37-5/h9-12,15-18,36H,8,13-14H2,1-7H3,(H2,31,32,35)/b33-20+
• InChIKey: OGODQKJBENIMOR-FMFFXOCNSA-N
• XLogP: 5.86
• TPSA: 113.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?

The IUPAC name of 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea (CID 73055894) is 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea.

What is the SMILES notation for 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?

The canonical SMILES for 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O.

What is the InChIKey of 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?

The InChIKey is OGODQKJBENIMOR-FMFFXOCNSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-19-15-23(40-14-8-13-34(3)4)10-12-26(19)32-30(35)31-22-17-25(29(39-7)28(18-22)38-6)21-9-11-24(20(2)33-36)27(16-21)37-5/h9-12,15-18,36H,8,13-14H2,1-7H3,(H2,31,32,35)/b33-20+.

What are the key properties of 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?

1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea has a molecular weight of 550.66 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea is sourced from PubChem (CID 73055894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).