2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide

C27H35N3O2 — CID 16992463

About 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide

2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide (PubChem CID 16992463) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• PubChem CID: 16992463
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• SMILES: C=C(C)C(=O)NCCCCCc1nc2ccccc2n1CCCCOc1cccc(C)c1
• InChI: InChI=1S/C27H35N3O2/c1-21(2)27(31)28-17-8-4-5-16-26-29-24-14-6-7-15-25(24)30(26)18-9-10-19-32-23-13-11-12-22(3)20-23/h6-7,11-15,20H,1,4-5,8-10,16-19H2,2-3H3,(H,28,31)
• InChIKey: XCUPVLYKKWEAPH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide (CID 16992463) is 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

What is the SMILES notation for 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The canonical SMILES for 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide is C=C(C)C(=O)NCCCCCc1nc2ccccc2n1CCCCOc1cccc(C)c1.

What is the InChIKey of 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The InChIKey is XCUPVLYKKWEAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-21(2)27(31)28-17-8-4-5-16-26-29-24-14-6-7-15-25(24)30(26)18-9-10-19-32-23-13-11-12-22(3)20-23/h6-7,11-15,20H,1,4-5,8-10,16-19H2,2-3H3,(H,28,31).

What are the key properties of 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide has a molecular weight of 433.60 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 16992463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).