N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide

C28H29N3O3 — CID 17006832

About N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide

N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide (PubChem CID 17006832) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
• PubChem CID: 17006832
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
• SMILES: C=CCc1ccc(OCCn2c(CNC(=O)c3ccccc3C)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C28H29N3O3/c1-4-9-21-14-15-25(26(18-21)33-3)34-17-16-31-24-13-8-7-12-23(24)30-27(31)19-29-28(32)22-11-6-5-10-20(22)2/h4-8,10-15,18H,1,9,16-17,19H2,2-3H3,(H,29,32)
• InChIKey: RXNDFWPEYWGMDO-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide?

The IUPAC name of N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide (CID 17006832) is N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide.

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

The canonical SMILES for N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide is C=CCc1ccc(OCCn2c(CNC(=O)c3ccccc3C)nc3ccccc32)c(OC)c1.

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

The InChIKey is RXNDFWPEYWGMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-4-9-21-14-15-25(26(18-21)33-3)34-17-16-31-24-13-8-7-12-23(24)30-27(31)19-29-28(32)22-11-6-5-10-20(22)2/h4-8,10-15,18H,1,9,16-17,19H2,2-3H3,(H,29,32).

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

N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide has a molecular weight of 455.56 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 17006832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).