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

C19H26BrNO4 — CID 126481765

IUPACmethyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C19H26BrNO4/c1-11-14(18(22)23-5)10-15(20)17-16(11)24-19(2,25-17)12-6-8-13(9-7-12)21(3)4/h10,12-13H,6-9H2,1-5H3
InChIKeyYRZUARIFVMUQRY-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.15
Rot. Bonds3

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

methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 126481765) has the molecular formula C19H26BrNO4 and a molecular weight of 412.32 g/mol. Its IUPAC name is methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID126481765
Molecular FormulaC19H26BrNO4
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Namemethyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C19H26BrNO4/c1-11-14(18(22)23-5)10-15(20)17-16(11)24-19(2,25-17)12-6-8-13(9-7-12)21(3)4/h10,12-13H,6-9H2,1-5H3
InChIKeyYRZUARIFVMUQRY-UHFFFAOYSA-N
XLogP4.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 126481765) is methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2.
What is the InChIKey of methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is YRZUARIFVMUQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO4/c1-11-14(18(22)23-5)10-15(20)17-16(11)24-19(2,25-17)12-6-8-13(9-7-12)21(3)4/h10,12-13H,6-9H2,1-5H3.
What are the key properties of methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 412.32 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126481765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).