(E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

C29H30ClN3O2 — CID 16978402

About (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 16978402) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
• PubChem CID: 16978402
• Molecular Formula: C29H30ClN3O2
• Molecular Weight: 488.03 g/mol
• Exact Mass: 487.20
• IUPAC Name: (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
• SMILES: Cc1cc(OCCCn2c(CCNC(=O)/C=C/c3ccccc3)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C29H30ClN3O2/c1-21-19-24(20-22(2)29(21)30)35-18-8-17-33-26-12-7-6-11-25(26)32-27(33)15-16-31-28(34)14-13-23-9-4-3-5-10-23/h3-7,9-14,19-20H,8,15-18H2,1-2H3,(H,31,34)/b14-13+
• InChIKey: OPXQZEOHJKUBRW-BUHFOSPRSA-N
• XLogP: 6.15
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.03
LogP ≤ 5	6.15
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-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (CID 16978402) is (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is Cc1cc(OCCCn2c(CCNC(=O)/C=C/c3ccccc3)nc3ccccc32)cc(C)c1Cl.

What is the InChIKey of (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The InChIKey is OPXQZEOHJKUBRW-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-21-19-24(20-22(2)29(21)30)35-18-8-17-33-26-12-7-6-11-25(26)32-27(33)15-16-31-28(34)14-13-23-9-4-3-5-10-23/h3-7,9-14,19-20H,8,15-18H2,1-2H3,(H,31,34)/b14-13+.

What are the key properties of (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

(E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 488.03 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16978402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).