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

C20H28BrNO4 — CID 168986114

IUPACmethyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1(C)CCC(N(C)C)CC1)O2
InChIInChI=1S/C20H28BrNO4/c1-12-14(18(23)24-6)11-15(21)17-16(12)25-20(3,26-17)19(2)9-7-13(8-10-19)22(4)5/h11,13H,7-10H2,1-6H3
InChIKeyVLQKRZCXGQOZMK-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.54
Rot. Bonds3

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

methyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 168986114) has the molecular formula C20H28BrNO4 and a molecular weight of 426.35 g/mol. Its IUPAC name is methyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID168986114
Molecular FormulaC20H28BrNO4
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Namemethyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1(C)CCC(N(C)C)CC1)O2
InChIInChI=1S/C20H28BrNO4/c1-12-14(18(23)24-6)11-15(21)17-16(12)25-20(3,26-17)19(2)9-7-13(8-10-19)22(4)5/h11,13H,7-10H2,1-6H3
InChIKeyVLQKRZCXGQOZMK-UHFFFAOYSA-N
XLogP4.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-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)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 168986114) is methyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1(C)CCC(N(C)C)CC1)O2.
What is the InChIKey of methyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is VLQKRZCXGQOZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO4/c1-12-14(18(23)24-6)11-15(21)17-16(12)25-20(3,26-17)19(2)9-7-13(8-10-19)22(4)5/h11,13H,7-10H2,1-6H3.
What are the key properties of methyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl 7-bromo-2-[4-(dimethylamino)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 426.35 g/mol, XLogP of 4.54, 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)-1-methylcyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 168986114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).