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

C31H38N4O6 — CID 73056170

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

1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea (PubChem CID 73056170) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
• PubChem CID: 73056170
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
• SMILES: COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O
• InChI: InChI=1S/C31H38N4O6/c1-20-16-24(41-15-14-35-12-6-7-13-35)9-11-27(20)33-31(36)32-23-18-26(30(40-5)29(19-23)39-4)22-8-10-25(21(2)34-37)28(17-22)38-3/h8-11,16-19,37H,6-7,12-15H2,1-5H3,(H2,32,33,36)/b34-21+
• InChIKey: MFEYQWIMJUBGDR-KEIPNQJHSA-N
• XLogP: 6.00
• TPSA: 113.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-pyrrolidin-1-ylethoxy)phenyl]urea?

The IUPAC name of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea (CID 73056170) is 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)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-(2-pyrrolidin-1-ylethoxy)phenyl]urea?

The canonical SMILES for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)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-(2-pyrrolidin-1-ylethoxy)phenyl]urea?

The InChIKey is MFEYQWIMJUBGDR-KEIPNQJHSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-20-16-24(41-15-14-35-12-6-7-13-35)9-11-27(20)33-31(36)32-23-18-26(30(40-5)29(19-23)39-4)22-8-10-25(21(2)34-37)28(17-22)38-3/h8-11,16-19,37H,6-7,12-15H2,1-5H3,(H2,32,33,36)/b34-21+.

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

1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea has a molecular weight of 562.67 g/mol, XLogP of 6.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-pyrrolidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 73056170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).