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

C29H31N3O3 — CID 16967516

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

N-[1-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide (PubChem CID 16967516) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[1-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
• PubChem CID: 16967516
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: N-[1-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
• SMILES: C=CCc1ccc(OCCn2c(C(C)NC(=O)c3ccccc3C)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C29H31N3O3/c1-5-10-22-15-16-26(27(19-22)34-4)35-18-17-32-25-14-9-8-13-24(25)31-28(32)21(3)30-29(33)23-12-7-6-11-20(23)2/h5-9,11-16,19,21H,1,10,17-18H2,2-4H3,(H,30,33)
• InChIKey: FXWRSCZEGVJGHF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.65
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-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide?

The IUPAC name of N-[1-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide (CID 16967516) is N-[1-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide.

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

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

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

The InChIKey is FXWRSCZEGVJGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-5-10-22-15-16-26(27(19-22)34-4)35-18-17-32-25-14-9-8-13-24(25)31-28(32)21(3)30-29(33)23-12-7-6-11-20(23)2/h5-9,11-16,19,21H,1,10,17-18H2,2-4H3,(H,30,33).

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

N-[1-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide has a molecular weight of 469.59 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 16967516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).