(4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide

C27H27N5O2 — CID 167233495

About (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide

(4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide (PubChem CID 167233495) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide.

Molecular Properties

• Compound Name: (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide
• PubChem CID: 167233495
• Molecular Formula: C27H27N5O2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.22
• IUPAC Name: (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide
• SMILES: C=C(C/C=C\C(=C/C)Cn1ccnc1)C(=O)Nc1nc2c(-c3ccccc3)ccc(OC)c2[nH]1
• InChI: InChI=1S/C27H27N5O2/c1-4-20(17-32-16-15-28-18-32)10-8-9-19(2)26(33)31-27-29-24-22(21-11-6-5-7-12-21)13-14-23(34-3)25(24)30-27/h4-8,10-16,18H,2,9,17H2,1,3H3,(H2,29,30,31,33)/b10-8-,20-4+
• InChIKey: SEKXOSOCBLMNPE-PPHGQABJSA-N
• XLogP: 5.52
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide?

The IUPAC name of (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide (CID 167233495) is (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide.

What is the SMILES notation for (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide?

The canonical SMILES for (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide is C=C(C/C=C\C(=C/C)Cn1ccnc1)C(=O)Nc1nc2c(-c3ccccc3)ccc(OC)c2[nH]1.

What is the InChIKey of (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide?

The InChIKey is SEKXOSOCBLMNPE-PPHGQABJSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-4-20(17-32-16-15-28-18-32)10-8-9-19(2)26(33)31-27-29-24-22(21-11-6-5-7-12-21)13-14-23(34-3)25(24)30-27/h4-8,10-16,18H,2,9,17H2,1,3H3,(H2,29,30,31,33)/b10-8-,20-4+.

What are the key properties of (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide?

(4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide has a molecular weight of 453.55 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6E)-6-(imidazol-1-ylmethyl)-N-(7-methoxy-4-phenyl-1H-benzimidazol-2-yl)-2-methylideneocta-4,6-dienamide is sourced from PubChem (CID 167233495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).