(E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide

C33H39N3O2 — CID 16992725

About (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide

(E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (PubChem CID 16992725) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
• PubChem CID: 16992725
• Molecular Formula: C33H39N3O2
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.30
• IUPAC Name: (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
• SMILES: Cc1ccc(C(C)C)c(OCCn2c(CCCCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1
• InChI: InChI=1S/C33H39N3O2/c1-25(2)28-19-17-26(3)24-31(28)38-23-22-36-30-15-10-9-14-29(30)35-32(36)16-8-5-11-21-34-33(37)20-18-27-12-6-4-7-13-27/h4,6-7,9-10,12-15,17-20,24-25H,5,8,11,16,21-23H2,1-3H3,(H,34,37)/b20-18+
• InChIKey: DKCFDDJKVZDUTQ-CZIZESTLSA-N
• XLogP: 7.09
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	7.09
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-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (CID 16992725) is (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is Cc1ccc(C(C)C)c(OCCn2c(CCCCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1.

What is the InChIKey of (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

The InChIKey is DKCFDDJKVZDUTQ-CZIZESTLSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-25(2)28-19-17-26(3)24-31(28)38-23-22-36-30-15-10-9-14-29(30)35-32(36)16-8-5-11-21-34-33(37)20-18-27-12-6-4-7-13-27/h4,6-7,9-10,12-15,17-20,24-25H,5,8,11,16,21-23H2,1-3H3,(H,34,37)/b20-18+.

What are the key properties of (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

(E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide has a molecular weight of 509.69 g/mol, XLogP of 7.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16992725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).