[4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

C26H31Cl2N5O — CID 124830810

About [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

[4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 124830810) has the molecular formula C26H31Cl2N5O and a molecular weight of 500.47 g/mol. Its IUPAC name is [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• PubChem CID: 124830810
• Molecular Formula: C26H31Cl2N5O
• Molecular Weight: 500.47 g/mol
• Exact Mass: 499.19
• IUPAC Name: [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• SMILES: CCn1c(CN2CCC[C@@H](C(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)C2)nc2ccccc21
• InChI: InChI=1S/C26H31Cl2N5O/c1-2-33-23-8-4-3-7-22(23)29-25(33)18-30-11-5-6-19(17-30)26(34)32-14-12-31(13-15-32)24-16-20(27)9-10-21(24)28/h3-4,7-10,16,19H,2,5-6,11-15,17-18H2,1H3/t19-/m1/s1
• InChIKey: HTBQOKLCKXUYPQ-LJQANCHMSA-N
• XLogP: 4.92
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The IUPAC name of [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (CID 124830810) is [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

What is the SMILES notation for [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The canonical SMILES for [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is CCn1c(CN2CCC[C@@H](C(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)C2)nc2ccccc21.

What is the InChIKey of [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The InChIKey is HTBQOKLCKXUYPQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31Cl2N5O/c1-2-33-23-8-4-3-7-22(23)29-25(33)18-30-11-5-6-19(17-30)26(34)32-14-12-31(13-15-32)24-16-20(27)9-10-21(24)28/h3-4,7-10,16,19H,2,5-6,11-15,17-18H2,1H3/t19-/m1/s1.

What are the key properties of [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

[4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 500.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124830810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).