methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate

C26H32N4O3 — CID 142306477

About methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate (PubChem CID 142306477) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate
• PubChem CID: 142306477
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)nc(NCc1ncc(C)c(OC)c1C)n2CCC1=CCCCC1
• InChI: InChI=1S/C26H32N4O3/c1-17-15-27-22(18(2)24(17)32-3)16-28-26-29-21-14-20(25(31)33-4)10-11-23(21)30(26)13-12-19-8-6-5-7-9-19/h8,10-11,14-15H,5-7,9,12-13,16H2,1-4H3,(H,28,29)
• InChIKey: SUTVIAUFWASUJF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate?

The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate (CID 142306477) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(NCc1ncc(C)c(OC)c1C)n2CCC1=CCCCC1.

What is the InChIKey of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate?

The InChIKey is SUTVIAUFWASUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17-15-27-22(18(2)24(17)32-3)16-28-26-29-21-14-20(25(31)33-4)10-11-23(21)30(26)13-12-19-8-6-5-7-9-19/h8,10-11,14-15H,5-7,9,12-13,16H2,1-4H3,(H,28,29).

What are the key properties of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate?

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate is sourced from PubChem (CID 142306477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).