1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride

C31H43Cl2N5O4 — CID 54577446

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577446) has the molecular formula C31H43Cl2N5O4 and a molecular weight of 620.62 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
• PubChem CID: 54577446
• Molecular Formula: C31H43Cl2N5O4
• Molecular Weight: 620.62 g/mol
• Exact Mass: 619.27
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
• SMILES: CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl
• InChI: InChI=1S/C31H41N5O4.2ClH/c1-5-7-29-33-30(23(4)36(29)24-10-11-27-28(18-24)40-17-16-39-27)31(38)32-19-25(37)20-34-12-14-35(15-13-34)26-9-6-8-21(2)22(26)3;;/h6,8-11,18,25,37H,5,7,12-17,19-20H2,1-4H3,(H,32,38);2*1H
• InChIKey: NCJAGHZGWIFIGV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (CID 54577446) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?

The InChIKey is NCJAGHZGWIFIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4.2ClH/c1-5-7-29-33-30(23(4)36(29)24-10-11-27-28(18-24)40-17-16-39-27)31(38)32-19-25(37)20-34-12-14-35(15-13-34)26-9-6-8-21(2)22(26)3;;/h6,8-11,18,25,37H,5,7,12-17,19-20H2,1-4H3,(H,32,38);2*1H.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 620.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).