1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea

C28H32N4O5 — CID 40877286

About 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea

1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea (PubChem CID 40877286) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea
• PubChem CID: 40877286
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea
• SMILES: COc1ccc(CCN2C(=O)N(c3ccccc3)[C@H](N(O)C(=O)Nc3ccccc3)C2(C)C)cc1OC
• InChI: InChI=1S/C28H32N4O5/c1-28(2)25(32(35)26(33)29-21-11-7-5-8-12-21)31(22-13-9-6-10-14-22)27(34)30(28)18-17-20-15-16-23(36-3)24(19-20)37-4/h5-16,19,25,35H,17-18H2,1-4H3,(H,29,33)/t25-/m1/s1
• InChIKey: OFCBQHILWWKZHF-RUZDIDTESA-N
• XLogP: 5.22
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea?

The IUPAC name of 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea (CID 40877286) is 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea.

What is the SMILES notation for 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea?

The canonical SMILES for 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea is COc1ccc(CCN2C(=O)N(c3ccccc3)[C@H](N(O)C(=O)Nc3ccccc3)C2(C)C)cc1OC.

What is the InChIKey of 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea?

The InChIKey is OFCBQHILWWKZHF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N4O5/c1-28(2)25(32(35)26(33)29-21-11-7-5-8-12-21)31(22-13-9-6-10-14-22)27(34)30(28)18-17-20-15-16-23(36-3)24(19-20)37-4/h5-16,19,25,35H,17-18H2,1-4H3,(H,29,33)/t25-/m1/s1.

What are the key properties of 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea?

1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea has a molecular weight of 504.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea is sourced from PubChem (CID 40877286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).