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

C29H36N4O6 — CID 90667008

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

1-[4-[3-(dimethylamino)propoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea (PubChem CID 90667008) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-(dimethylamino)propoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
• PubChem CID: 90667008
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: 1-[4-[3-(dimethylamino)propoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
• SMILES: COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3)cc(OC)c2OC)ccc1/C(C)=N/O
• InChI: InChI=1S/C29H36N4O6/c1-19(32-35)24-13-8-20(16-26(24)36-4)25-17-22(18-27(37-5)28(25)38-6)31-29(34)30-21-9-11-23(12-10-21)39-15-7-14-33(2)3/h8-13,16-18,35H,7,14-15H2,1-6H3,(H2,30,31,34)/b32-19+
• InChIKey: COXUWUFDUXATHC-BIZUNTBRSA-N
• XLogP: 5.55
• TPSA: 113.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.55
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]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?

The IUPAC name of 1-[4-[3-(dimethylamino)propoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea (CID 90667008) is 1-[4-[3-(dimethylamino)propoxy]phenyl]-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]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?

The canonical SMILES for 1-[4-[3-(dimethylamino)propoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3)cc(OC)c2OC)ccc1/C(C)=N/O.

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

The InChIKey is COXUWUFDUXATHC-BIZUNTBRSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-19(32-35)24-13-8-20(16-26(24)36-4)25-17-22(18-27(37-5)28(25)38-6)31-29(34)30-21-9-11-23(12-10-21)39-15-7-14-33(2)3/h8-13,16-18,35H,7,14-15H2,1-6H3,(H2,30,31,34)/b32-19+.

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

1-[4-[3-(dimethylamino)propoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea has a molecular weight of 536.63 g/mol, XLogP of 5.55, 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]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea is sourced from PubChem (CID 90667008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).