2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

C33H39N3O4 — CID 16978712

About 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16978712) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16978712
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: C=CCc1ccc(OCCCCn2c(CCNC(=O)COc3cc(C)ccc3C)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C33H39N3O4/c1-5-10-26-15-16-29(31(22-26)38-4)39-20-9-8-19-36-28-12-7-6-11-27(28)35-32(36)17-18-34-33(37)23-40-30-21-24(2)13-14-25(30)3/h5-7,11-16,21-22H,1,8-10,17-20,23H2,2-4H3,(H,34,37)
• InChIKey: XEUCCZZCPKUVJQ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (CID 16978712) is 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is C=CCc1ccc(OCCCCn2c(CCNC(=O)COc3cc(C)ccc3C)nc3ccccc32)c(OC)c1.

What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The InChIKey is XEUCCZZCPKUVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-5-10-26-15-16-29(31(22-26)38-4)39-20-9-8-19-36-28-12-7-6-11-27(28)35-32(36)17-18-34-33(37)23-40-30-21-24(2)13-14-25(30)3/h5-7,11-16,21-22H,1,8-10,17-20,23H2,2-4H3,(H,34,37).

What are the key properties of 2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

2-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 541.69 g/mol, XLogP of 5.99, 15 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-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16978712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).