(Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide

C30H31N3O3 — CID 16970833

About (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide

(Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 16970833) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
• PubChem CID: 16970833
• Molecular Formula: C30H31N3O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24
• IUPAC Name: (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
• SMILES: C=CCc1ccc(OCCCn2c(CNC(=O)/C=C\c3ccccc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H31N3O3/c1-3-10-24-15-17-27(28(21-24)35-2)36-20-9-19-33-26-14-8-7-13-25(26)32-29(33)22-31-30(34)18-16-23-11-5-4-6-12-23/h3-8,11-18,21H,1,9-10,19-20,22H2,2H3,(H,31,34)/b18-16-
• InChIKey: CTFDPUOOXRGRIL-VLGSPTGOSA-N
• XLogP: 5.57
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.57
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (CID 16970833) is (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?

The canonical SMILES for (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is C=CCc1ccc(OCCCn2c(CNC(=O)/C=C\c3ccccc3)nc3ccccc32)c(OC)c1.

What is the InChIKey of (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?

The InChIKey is CTFDPUOOXRGRIL-VLGSPTGOSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-3-10-24-15-17-27(28(21-24)35-2)36-20-9-19-33-26-14-8-7-13-25(26)32-29(33)22-31-30(34)18-16-23-11-5-4-6-12-23/h3-8,11-18,21H,1,9-10,19-20,22H2,2H3,(H,31,34)/b18-16-.

What are the key properties of (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?

(Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 481.60 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).