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

C19H27BrN2O4 — CID 126481738

IUPACmethyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(CN1CCC(N(C)C)CC1)O2
InChIInChI=1S/C19H27BrN2O4/c1-12-14(18(23)24-5)10-15(20)17-16(12)25-19(2,26-17)11-22-8-6-13(7-9-22)21(3)4/h10,13H,6-9,11H2,1-5H3
InChIKeyJPBXNYDLYNKPFK-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.06
Rot. Bonds4

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

methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 126481738) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID126481738
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Namemethyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(CN1CCC(N(C)C)CC1)O2
InChIInChI=1S/C19H27BrN2O4/c1-12-14(18(23)24-5)10-15(20)17-16(12)25-19(2,26-17)11-22-8-6-13(7-9-22)21(3)4/h10,13H,6-9,11H2,1-5H3
InChIKeyJPBXNYDLYNKPFK-UHFFFAOYSA-N
XLogP3.06
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 126481738) is methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)(CN1CCC(N(C)C)CC1)O2.
What is the InChIKey of methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is JPBXNYDLYNKPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-12-14(18(23)24-5)10-15(20)17-16(12)25-19(2,26-17)11-22-8-6-13(7-9-22)21(3)4/h10,13H,6-9,11H2,1-5H3.
What are the key properties of methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl 7-bromo-2-[[4-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 427.34 g/mol, XLogP of 3.06, 4 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-(dimethylamino)piperidin-1-yl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126481738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).