methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

C28H35N3O3 — CID 78150235

About methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 78150235) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 78150235
• Molecular Formula: C28H35N3O3
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.27
• IUPAC Name: methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CC3CC(C(C)C)C(CNCc4ccccc4O)C=C3C)[nH]c2c1
• InChI: InChI=1S/C28H35N3O3/c1-17(2)23-12-21(14-27-30-24-10-9-19(28(33)34-4)13-25(24)31-27)18(3)11-22(23)16-29-15-20-7-5-6-8-26(20)32/h5-11,13,17,21-23,29,32H,12,14-16H2,1-4H3,(H,30,31)
• InChIKey: SBUMKNRYCRABRJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (CID 78150235) is methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CC3CC(C(C)C)C(CNCc4ccccc4O)C=C3C)[nH]c2c1.

What is the InChIKey of methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

The InChIKey is SBUMKNRYCRABRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-17(2)23-12-21(14-27-30-24-10-9-19(28(33)34-4)13-25(24)31-27)18(3)11-22(23)16-29-15-20-7-5-6-8-26(20)32/h5-11,13,17,21-23,29,32H,12,14-16H2,1-4H3,(H,30,31).

What are the key properties of methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 78150235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).