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

C28H40N4O3 — CID 78150222

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

methyl 2-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 78150222) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is methyl 2-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 78150222
• Molecular Formula: C28H40N4O3
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.31
• IUPAC Name: methyl 2-[[4-[[(1-acetylpiperidin-4-yl)amino]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(CNC4CCN(C(C)=O)CC4)C=C3C)[nH]c2c1
• InChI: InChI=1S/C28H40N4O3/c1-17(2)24-13-21(15-27-30-25-7-6-20(28(34)35-5)14-26(25)31-27)18(3)12-22(24)16-29-23-8-10-32(11-9-23)19(4)33/h6-7,12,14,17,21-24,29H,8-11,13,15-16H2,1-5H3,(H,30,31)
• InChIKey: OXLXNBRGKUBNOM-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (CID 78150222) is methyl 2-[[4-[[(1-acetylpiperidin-4-yl)amino]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-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[[(1-acetylpiperidin-4-yl)amino]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(CNC4CCN(C(C)=O)CC4)C=C3C)[nH]c2c1.

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

The InChIKey is OXLXNBRGKUBNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-17(2)24-13-21(15-27-30-25-7-6-20(28(34)35-5)14-26(25)31-27)18(3)12-22(24)16-29-23-8-10-32(11-9-23)19(4)33/h6-7,12,14,17,21-24,29H,8-11,13,15-16H2,1-5H3,(H,30,31).

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

methyl 2-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 78150222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).