1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone

C24H29N3O2 — CID 159091953

About 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone

1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone (PubChem CID 159091953) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone
• PubChem CID: 159091953
• Molecular Formula: C24H29N3O2
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.23
• IUPAC Name: 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone
• SMILES: COc1cc(C)c2nc[nH]c2c1CN1CC[C@@H](C)C[C@H]1c1ccc(C(C)=O)cc1
• InChI: InChI=1S/C24H29N3O2/c1-15-9-10-27(21(11-15)19-7-5-18(6-8-19)17(3)28)13-20-22(29-4)12-16(2)23-24(20)26-14-25-23/h5-8,12,14-15,21H,9-11,13H2,1-4H3,(H,25,26)/t15-,21+/m1/s1
• InChIKey: XQEVAIJIBIOPKX-VFNWGFHPSA-N
• XLogP: 5.06
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone (CID 159091953) is 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone is COc1cc(C)c2nc[nH]c2c1CN1CC[C@@H](C)C[C@H]1c1ccc(C(C)=O)cc1.

What is the InChIKey of 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone?

The InChIKey is XQEVAIJIBIOPKX-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-15-9-10-27(21(11-15)19-7-5-18(6-8-19)17(3)28)13-20-22(29-4)12-16(2)23-24(20)26-14-25-23/h5-8,12,14-15,21H,9-11,13H2,1-4H3,(H,25,26)/t15-,21+/m1/s1.

What are the key properties of 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone?

1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone has a molecular weight of 391.52 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone is sourced from PubChem (CID 159091953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).