1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone

C31H37Cl2N5O2 — CID 57015283

About 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone

1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone (PubChem CID 57015283) has the molecular formula C31H37Cl2N5O2 and a molecular weight of 582.58 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone
• PubChem CID: 57015283
• Molecular Formula: C31H37Cl2N5O2
• Molecular Weight: 582.58 g/mol
• Exact Mass: 581.23
• IUPAC Name: 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone
• SMILES: Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccc[nH]4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1
• InChI: InChI=1S/C31H37Cl2N5O2/c1-21-14-22(2)16-24(15-21)31(40)37-12-13-38(29(20-37)23-5-6-27(32)28(33)17-23)30(39)18-35-25-7-10-36(11-8-25)19-26-4-3-9-34-26/h3-6,9,14-17,25,29,34-35H,7-8,10-13,18-20H2,1-2H3
• InChIKey: WFTZXPYWRIAKNK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone?

The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone (CID 57015283) is 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone.

What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone?

The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone is Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccc[nH]4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1.

What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone?

The InChIKey is WFTZXPYWRIAKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N5O2/c1-21-14-22(2)16-24(15-21)31(40)37-12-13-38(29(20-37)23-5-6-27(32)28(33)17-23)30(39)18-35-25-7-10-36(11-8-25)19-26-4-3-9-34-26/h3-6,9,14-17,25,29,34-35H,7-8,10-13,18-20H2,1-2H3.

What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone?

1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone has a molecular weight of 582.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone is sourced from PubChem (CID 57015283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).