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

C30H41N3O3 — CID 16981062

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

2-ethyl-N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide (PubChem CID 16981062) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-ethyl-N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide
• PubChem CID: 16981062
• Molecular Formula: C30H41N3O3
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.31
• IUPAC Name: 2-ethyl-N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide
• SMILES: C=CCc1ccc(OCCCCn2c(CCCNC(=O)C(CC)CC)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H41N3O3/c1-5-13-23-17-18-27(28(22-23)35-4)36-21-11-10-20-33-26-15-9-8-14-25(26)32-29(33)16-12-19-31-30(34)24(6-2)7-3/h5,8-9,14-15,17-18,22,24H,1,6-7,10-13,16,19-21H2,2-4H3,(H,31,34)
• InChIKey: QEZNXUSXUJUFAY-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	6.12
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-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide?

The IUPAC name of 2-ethyl-N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide (CID 16981062) is 2-ethyl-N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide.

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

The canonical SMILES for 2-ethyl-N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide is C=CCc1ccc(OCCCCn2c(CCCNC(=O)C(CC)CC)nc3ccccc32)c(OC)c1.

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

The InChIKey is QEZNXUSXUJUFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-5-13-23-17-18-27(28(22-23)35-4)36-21-11-10-20-33-26-15-9-8-14-25(26)32-29(33)16-12-19-31-30(34)24(6-2)7-3/h5,8-9,14-15,17-18,22,24H,1,6-7,10-13,16,19-21H2,2-4H3,(H,31,34).

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

2-ethyl-N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide has a molecular weight of 491.68 g/mol, XLogP of 6.12, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide is sourced from PubChem (CID 16981062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).