(Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide

C26H24ClN3O2 — CID 16970813

About (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide

(Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 16970813) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
• PubChem CID: 16970813
• Molecular Formula: C26H24ClN3O2
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.16
• IUPAC Name: (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
• SMILES: Cc1cc(OCCn2c(CNC(=O)/C=C\c3ccccc3)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C26H24ClN3O2/c1-19-17-21(12-13-22(19)27)32-16-15-30-24-10-6-5-9-23(24)29-25(30)18-28-26(31)14-11-20-7-3-2-4-8-20/h2-14,17H,15-16,18H2,1H3,(H,28,31)/b14-11-
• InChIKey: LLCVBQVXVFBYGG-KAMYIIQDSA-N
• XLogP: 5.41
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (CID 16970813) is (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?

The canonical SMILES for (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is Cc1cc(OCCn2c(CNC(=O)/C=C\c3ccccc3)nc3ccccc32)ccc1Cl.

What is the InChIKey of (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?

The InChIKey is LLCVBQVXVFBYGG-KAMYIIQDSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-19-17-21(12-13-22(19)27)32-16-15-30-24-10-6-5-9-23(24)29-25(30)18-28-26(31)14-11-20-7-3-2-4-8-20/h2-14,17H,15-16,18H2,1H3,(H,28,31)/b14-11-.

What are the key properties of (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?

(Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 445.95 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).