(E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide

C35H43N3O2 — CID 16992780

About (E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide

(E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (PubChem CID 16992780) has the molecular formula C35H43N3O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is (E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
• PubChem CID: 16992780
• Molecular Formula: C35H43N3O2
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.34
• IUPAC Name: (E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(CCCCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1
• InChI: InChI=1S/C35H43N3O2/c1-27(2)30-21-19-28(3)26-33(30)40-25-13-12-24-38-32-17-10-9-16-31(32)37-34(38)18-8-5-11-23-36-35(39)22-20-29-14-6-4-7-15-29/h4,6-7,9-10,14-17,19-22,26-27H,5,8,11-13,18,23-25H2,1-3H3,(H,36,39)/b22-20+
• InChIKey: FKJCWHNJGCTMOF-LSDHQDQOSA-N
• XLogP: 7.87
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	7.87
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 (E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (CID 16992780) is (E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for (E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is Cc1ccc(C(C)C)c(OCCCCn2c(CCCCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1.

What is the InChIKey of (E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

The InChIKey is FKJCWHNJGCTMOF-LSDHQDQOSA-N. The full InChI is InChI=1S/C35H43N3O2/c1-27(2)30-21-19-28(3)26-33(30)40-25-13-12-24-38-32-17-10-9-16-31(32)37-34(38)18-8-5-11-23-36-35(39)22-20-29-14-6-4-7-15-29/h4,6-7,9-10,14-17,19-22,26-27H,5,8,11-13,18,23-25H2,1-3H3,(H,36,39)/b22-20+.

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

(E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide has a molecular weight of 537.75 g/mol, XLogP of 7.87, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16992780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).