methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate

C17H23BrN2O4 — CID 126481718

IUPACmethyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(CN1CCN(C)CC1)O2
InChIInChI=1S/C17H23BrN2O4/c1-11-12(16(21)22-4)9-13(18)15-14(11)23-17(2,24-15)10-20-7-5-19(3)6-8-20/h9H,5-8,10H2,1-4H3
InChIKeyIVQJHUDCUBJQAQ-UHFFFAOYSA-N
MW399.29 g/mol
LogP2.28
Rot. Bonds3

About methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate

methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 126481718) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate
PubChem CID126481718
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Namemethyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(CN1CCN(C)CC1)O2
InChIInChI=1S/C17H23BrN2O4/c1-11-12(16(21)22-4)9-13(18)15-14(11)23-17(2,24-15)10-20-7-5-19(3)6-8-20/h9H,5-8,10H2,1-4H3
InChIKeyIVQJHUDCUBJQAQ-UHFFFAOYSA-N
XLogP2.28
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate (CID 126481718) is methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)(CN1CCN(C)CC1)O2.
What is the InChIKey of methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is IVQJHUDCUBJQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-11-12(16(21)22-4)9-13(18)15-14(11)23-17(2,24-15)10-20-7-5-19(3)6-8-20/h9H,5-8,10H2,1-4H3.
What are the key properties of methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate?
methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2,4-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126481718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).