2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide

C28H37N3O3 — CID 16969084

About 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide

2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide (PubChem CID 16969084) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide
• PubChem CID: 16969084
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide
• SMILES: C=CCc1ccc(OCCCn2c(C(C)NC(=O)C(CC)CC)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C28H37N3O3/c1-6-12-21-15-16-25(26(19-21)33-5)34-18-11-17-31-24-14-10-9-13-23(24)30-27(31)20(4)29-28(32)22(7-2)8-3/h6,9-10,13-16,19-20,22H,1,7-8,11-12,17-18H2,2-5H3,(H,29,32)
• InChIKey: OYNFVNLIFSPXKT-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide?

The IUPAC name of 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide (CID 16969084) is 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide.

What is the SMILES notation for 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide?

The canonical SMILES for 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide is C=CCc1ccc(OCCCn2c(C(C)NC(=O)C(CC)CC)nc3ccccc32)c(OC)c1.

What is the InChIKey of 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide?

The InChIKey is OYNFVNLIFSPXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-6-12-21-15-16-25(26(19-21)33-5)34-18-11-17-31-24-14-10-9-13-23(24)30-27(31)20(4)29-28(32)22(7-2)8-3/h6,9-10,13-16,19-20,22H,1,7-8,11-12,17-18H2,2-5H3,(H,29,32).

What are the key properties of 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide?

2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide has a molecular weight of 463.62 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide is sourced from PubChem (CID 16969084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).