2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide

C29H37N3O5 — CID 121423228

About 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide

2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide (PubChem CID 121423228) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide
• PubChem CID: 121423228
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide
• SMILES: CCNC(C(=O)NC1CCN(C)C1)C1=C(C)/C(=C/c2cc(OC)c(O)c(OC)c2)c2ccc(OC)cc21
• InChI: InChI=1S/C29H37N3O5/c1-7-30-27(29(34)31-19-10-11-32(3)16-19)26-17(2)22(21-9-8-20(35-4)15-23(21)26)12-18-13-24(36-5)28(33)25(14-18)37-6/h8-9,12-15,19,27,30,33H,7,10-11,16H2,1-6H3,(H,31,34)/b22-12-
• InChIKey: BGNGWAZBPGMTIZ-UUYOSTAYSA-N
• XLogP: 3.54
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide?

The IUPAC name of 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide (CID 121423228) is 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide.

What is the SMILES notation for 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide?

The canonical SMILES for 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide is CCNC(C(=O)NC1CCN(C)C1)C1=C(C)/C(=C/c2cc(OC)c(O)c(OC)c2)c2ccc(OC)cc21.

What is the InChIKey of 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide?

The InChIKey is BGNGWAZBPGMTIZ-UUYOSTAYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-7-30-27(29(34)31-19-10-11-32(3)16-19)26-17(2)22(21-9-8-20(35-4)15-23(21)26)12-18-13-24(36-5)28(33)25(14-18)37-6/h8-9,12-15,19,27,30,33H,7,10-11,16H2,1-6H3,(H,31,34)/b22-12-.

What are the key properties of 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide?

2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide has a molecular weight of 507.63 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(1-methylpyrrolidin-3-yl)acetamide is sourced from PubChem (CID 121423228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).