1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea

C32H40N4O7 — CID 73056172

About 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea

1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea (PubChem CID 73056172) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea
• PubChem CID: 73056172
• Molecular Formula: C32H40N4O7
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea
• SMILES: COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O
• InChI: InChI=1S/C32H40N4O7/c1-21-17-25(43-14-6-11-36-12-15-42-16-13-36)8-10-28(21)34-32(37)33-24-19-27(31(41-5)30(20-24)40-4)23-7-9-26(22(2)35-38)29(18-23)39-3/h7-10,17-20,38H,6,11-16H2,1-5H3,(H2,33,34,37)/b35-22+
• InChIKey: RZPCHQGQOHLKPP-FADJLKOXSA-N
• XLogP: 5.63
• TPSA: 123.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea?

The IUPAC name of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea (CID 73056172) is 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea.

What is the SMILES notation for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea?

The canonical SMILES for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O.

What is the InChIKey of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea?

The InChIKey is RZPCHQGQOHLKPP-FADJLKOXSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-21-17-25(43-14-6-11-36-12-15-42-16-13-36)8-10-28(21)34-32(37)33-24-19-27(31(41-5)30(20-24)40-4)23-7-9-26(22(2)35-38)29(18-23)39-3/h7-10,17-20,38H,6,11-16H2,1-5H3,(H2,33,34,37)/b35-22+.

What are the key properties of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea?

1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea has a molecular weight of 592.69 g/mol, XLogP of 5.63, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea is sourced from PubChem (CID 73056172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).