2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide

C32H37N3O4 — CID 16978684

About 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide

2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16978684) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16978684
• Molecular Formula: C32H37N3O4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.28
• IUPAC Name: 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: C/C=C/c1ccc(OCCCn2c(CCNC(=O)COc3cc(C)ccc3C)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C32H37N3O4/c1-5-9-25-14-15-28(30(21-25)37-4)38-19-8-18-35-27-11-7-6-10-26(27)34-31(35)16-17-33-32(36)22-39-29-20-23(2)12-13-24(29)3/h5-7,9-15,20-21H,8,16-19,22H2,1-4H3,(H,33,36)/b9-5+
• InChIKey: WMEOHOGRKUIKEW-WEVVVXLNSA-N
• XLogP: 5.90
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide (CID 16978684) is 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide?

The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide is C/C=C/c1ccc(OCCCn2c(CCNC(=O)COc3cc(C)ccc3C)nc3ccccc32)c(OC)c1.

What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide?

The InChIKey is WMEOHOGRKUIKEW-WEVVVXLNSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-5-9-25-14-15-28(30(21-25)37-4)38-19-8-18-35-27-11-7-6-10-26(27)34-31(35)16-17-33-32(36)22-39-29-20-23(2)12-13-24(29)3/h5-7,9-15,20-21H,8,16-19,22H2,1-4H3,(H,33,36)/b9-5+.

What are the key properties of 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide?

2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 527.67 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16978684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).