methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

C20H28BrNO5 — CID 175964032

IUPACmethyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(OC)c1Br)OC(C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C20H28BrNO5/c1-11-14(19(23)25-6)15(21)17(24-5)18-16(11)26-20(2,27-18)12-7-9-13(10-8-12)22(3)4/h12-13H,7-10H2,1-6H3
InChIKeyHVOVFNDYQJRKOL-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.16
Rot. Bonds4

About methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 175964032) has the molecular formula C20H28BrNO5 and a molecular weight of 442.35 g/mol. Its IUPAC name is methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID175964032
Molecular FormulaC20H28BrNO5
Molecular Weight442.35 g/mol
Exact Mass441.12
IUPAC Namemethyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(OC)c1Br)OC(C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C20H28BrNO5/c1-11-14(19(23)25-6)15(21)17(24-5)18-16(11)26-20(2,27-18)12-7-9-13(10-8-12)22(3)4/h12-13H,7-10H2,1-6H3
InChIKeyHVOVFNDYQJRKOL-UHFFFAOYSA-N
XLogP4.16
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 175964032) is methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1c(C)c2c(c(OC)c1Br)OC(C)(C1CCC(N(C)C)CC1)O2.
What is the InChIKey of methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is HVOVFNDYQJRKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO5/c1-11-14(19(23)25-6)15(21)17(24-5)18-16(11)26-20(2,27-18)12-7-9-13(10-8-12)22(3)4/h12-13H,7-10H2,1-6H3.
What are the key properties of methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 442.35 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 175964032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).