N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide

C22H24ClN3O2 — CID 16970030

About N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide

N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16970030) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
• PubChem CID: 16970030
• Molecular Formula: C22H24ClN3O2
• Molecular Weight: 397.91 g/mol
• Exact Mass: 397.16
• IUPAC Name: N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NC(C)c1nc2ccccc2n1CCCOc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C22H24ClN3O2/c1-4-21(27)24-16(3)22-25-19-8-5-6-9-20(19)26(22)12-7-13-28-17-10-11-18(23)15(2)14-17/h4-6,8-11,14,16H,1,7,12-13H2,2-3H3,(H,24,27)
• InChIKey: HCILXLFIEKSWPV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.91
LogP ≤ 5	4.83
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 N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16970030) is N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

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

The canonical SMILES for N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide is C=CC(=O)NC(C)c1nc2ccccc2n1CCCOc1ccc(Cl)c(C)c1.

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

The InChIKey is HCILXLFIEKSWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-4-21(27)24-16(3)22-25-19-8-5-6-9-20(19)26(22)12-7-13-28-17-10-11-18(23)15(2)14-17/h4-6,8-11,14,16H,1,7,12-13H2,2-3H3,(H,24,27).

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

N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 397.91 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16970030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).