1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide

C26H29Cl2N5O4 — CID 67494670

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide (PubChem CID 67494670) has the molecular formula C26H29Cl2N5O4 and a molecular weight of 546.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide
• PubChem CID: 67494670
• Molecular Formula: C26H29Cl2N5O4
• Molecular Weight: 546.46 g/mol
• Exact Mass: 545.16
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide
• SMILES: Cc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29Cl2N5O4/c1-16-25(30-17(2)33(16)18-6-7-22-23(12-18)37-15-36-22)26(35)29-13-19(34)14-31-8-10-32(11-9-31)21-5-3-4-20(27)24(21)28/h3-7,12,19,34H,8-11,13-15H2,1-2H3,(H,29,35)
• InChIKey: AYSAUBKCJORTNE-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide (CID 67494670) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide is Cc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide?

The InChIKey is AYSAUBKCJORTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O4/c1-16-25(30-17(2)33(16)18-6-7-22-23(12-18)37-15-36-22)26(35)29-13-19(34)14-31-8-10-32(11-9-31)21-5-3-4-20(27)24(21)28/h3-7,12,19,34H,8-11,13-15H2,1-2H3,(H,29,35).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide has a molecular weight of 546.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 67494670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).