(Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

C29H31N3O3 — CID 16970375

About (Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

(Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 16970375) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
• PubChem CID: 16970375
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: (Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
• SMILES: COc1ccccc1OCCCCn1c(C(C)NC(=O)/C=C\c2ccccc2)nc2ccccc21
• InChI: InChI=1S/C29H31N3O3/c1-22(30-28(33)19-18-23-12-4-3-5-13-23)29-31-24-14-6-7-15-25(24)32(29)20-10-11-21-35-27-17-9-8-16-26(27)34-2/h3-9,12-19,22H,10-11,20-21H2,1-2H3,(H,30,33)/b19-18-
• InChIKey: LIJCZWCUSWHQPH-HNENSFHCSA-N
• XLogP: 5.79
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.79
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (CID 16970375) is (Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for (Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is COc1ccccc1OCCCCn1c(C(C)NC(=O)/C=C\c2ccccc2)nc2ccccc21.

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

The InChIKey is LIJCZWCUSWHQPH-HNENSFHCSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-22(30-28(33)19-18-23-12-4-3-5-13-23)29-31-24-14-6-7-15-25(24)32(29)20-10-11-21-35-27-17-9-8-16-26(27)34-2/h3-9,12-19,22H,10-11,20-21H2,1-2H3,(H,30,33)/b19-18-.

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

(Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 469.59 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).