(5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione

C28H36N4O6 — CID 118050342

About (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione

(5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 118050342) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione
• PubChem CID: 118050342
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione
• SMILES: CCOc1ccccc1N1CCN(CCCN2C(=O)N/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)CC1
• InChI: InChI=1S/C28H36N4O6/c1-5-38-23-10-7-6-9-22(23)31-15-13-30(14-16-31)11-8-12-32-27(33)21(29-28(32)34)17-20-18-24(35-2)26(37-4)25(19-20)36-3/h6-7,9-10,17-19H,5,8,11-16H2,1-4H3,(H,29,34)/b21-17+
• InChIKey: HNBPCTBRVXYJPK-HEHNFIMWSA-N
• XLogP: 3.22
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione (CID 118050342) is (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione is CCOc1ccccc1N1CCN(CCCN2C(=O)N/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)CC1.

What is the InChIKey of (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione?

The InChIKey is HNBPCTBRVXYJPK-HEHNFIMWSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-5-38-23-10-7-6-9-22(23)31-15-13-30(14-16-31)11-8-12-32-27(33)21(29-28(32)34)17-20-18-24(35-2)26(37-4)25(19-20)36-3/h6-7,9-10,17-19H,5,8,11-16H2,1-4H3,(H,29,34)/b21-17+.

What are the key properties of (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione?

(5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 524.62 g/mol, XLogP of 3.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 118050342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).