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

C28H34N4O6 — CID 90667006

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

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea (PubChem CID 90667006) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
• PubChem CID: 90667006
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
• SMILES: COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc(OC)c2OC)ccc1/C(C)=N/O
• InChI: InChI=1S/C28H34N4O6/c1-18(31-34)23-12-7-19(15-25(23)35-4)24-16-21(17-26(36-5)27(24)37-6)30-28(33)29-20-8-10-22(11-9-20)38-14-13-32(2)3/h7-12,15-17,34H,13-14H2,1-6H3,(H2,29,30,33)/b31-18+
• InChIKey: GRPUGDNPNSIBGT-FDAWAROLSA-N
• XLogP: 5.16
• TPSA: 113.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.16
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-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?

The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea (CID 90667006) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea.

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

The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc(OC)c2OC)ccc1/C(C)=N/O.

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

The InChIKey is GRPUGDNPNSIBGT-FDAWAROLSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-18(31-34)23-12-7-19(15-25(23)35-4)24-16-21(17-26(36-5)27(24)37-6)30-28(33)29-20-8-10-22(11-9-20)38-14-13-32(2)3/h7-12,15-17,34H,13-14H2,1-6H3,(H2,29,30,33)/b31-18+.

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

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea has a molecular weight of 522.60 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea is sourced from PubChem (CID 90667006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).