1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone

C30H38N4O2 — CID 42165123

About 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone

1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone (PubChem CID 42165123) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone
• PubChem CID: 42165123
• Molecular Formula: C30H38N4O2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.30
• IUPAC Name: 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone
• SMILES: O=C(Cn1ccnc1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1
• InChI: InChI=1S/C30H38N4O2/c35-30(22-33-17-13-31-24-33)34-14-5-9-28(21-34)23-36-29-10-4-8-27(19-29)20-32-15-11-26(12-16-32)18-25-6-2-1-3-7-25/h1-4,6-8,10,13,17,19,24,26,28H,5,9,11-12,14-16,18,20-23H2/t28-/m1/s1
• InChIKey: UHNUQKFVTRFFPV-MUUNZHRXSA-N
• XLogP: 4.66
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone?

The IUPAC name of 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone (CID 42165123) is 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone.

What is the SMILES notation for 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone?

The canonical SMILES for 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone is O=C(Cn1ccnc1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1.

What is the InChIKey of 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone?

The InChIKey is UHNUQKFVTRFFPV-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H38N4O2/c35-30(22-33-17-13-31-24-33)34-14-5-9-28(21-34)23-36-29-10-4-8-27(19-29)20-32-15-11-26(12-16-32)18-25-6-2-1-3-7-25/h1-4,6-8,10,13,17,19,24,26,28H,5,9,11-12,14-16,18,20-23H2/t28-/m1/s1.

What are the key properties of 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone?

1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone has a molecular weight of 486.66 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 42165123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).