N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride

C22H28BrCl2N3O4 — CID 139726480

About N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride

N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride (PubChem CID 139726480) has the molecular formula C22H28BrCl2N3O4 and a molecular weight of 549.29 g/mol. Its IUPAC name is N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
• PubChem CID: 139726480
• Molecular Formula: C22H28BrCl2N3O4
• Molecular Weight: 549.29 g/mol
• Exact Mass: 547.06
• IUPAC Name: N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
• SMILES: COc1ccc(Br)c(CN2CCN(CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1.Cl.Cl
• InChI: InChI=1S/C22H26BrN3O4.2ClH/c1-28-18-3-4-19(23)17(12-18)14-26-10-8-25(9-11-26)7-6-24-22(27)16-2-5-20-21(13-16)30-15-29-20;;/h2-5,12-13H,6-11,14-15H2,1H3,(H,24,27);2*1H
• InChIKey: YWTOZYKIVNMXOK-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.29
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride?

The IUPAC name of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride (CID 139726480) is N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride.

What is the SMILES notation for N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride?

The canonical SMILES for N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride is COc1ccc(Br)c(CN2CCN(CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1.Cl.Cl.

What is the InChIKey of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride?

The InChIKey is YWTOZYKIVNMXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4.2ClH/c1-28-18-3-4-19(23)17(12-18)14-26-10-8-25(9-11-26)7-6-24-22(27)16-2-5-20-21(13-16)30-15-29-20;;/h2-5,12-13H,6-11,14-15H2,1H3,(H,24,27);2*1H.

What are the key properties of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride?

N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride has a molecular weight of 549.29 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 139726480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).