2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one

C112H149BrN4O29 — CID 160508033

IUPAC2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
SMILESCOc1ccc(Br)cc1OC.COc1ccc(C2(C)CCCC(O)C2=O)cc1OC.COc1ccc(C2(N)CCCC(O)C2=O)cc1OC.COc1ccc(C2(N)CCCCC2=O)cc1OC.COc1ccc(C2(NC(=O)OC(C)(C)C)CCCCC2=O)cc1OC.COc1ccc(C2([N+](=O)[O-])CCCCC2=O)cc1OC.COc1ccc(C2CCCCC2=O)cc1OC.COc1ccc(C2CCCCC2O)cc1OC
InChIInChI=1S/C19H27NO5.C15H20O4.C14H17NO5.C14H19NO4.C14H19NO3.C14H20O3.C14H18O3.C8H9BrO2/c1-18(2,3)25-17(22)20-19(11-7-6-8-16(19)21)13-9-10-14(23-4)15(12-13)24-5;1-15(8-4-5-11(16)14(15)17)10-6-7-12(18-2)13(9-10)19-3;1-19-11-7-6-10(9-12(11)20-2)14(15(17)18)8-4-3-5-13(14)16;1-18-11-6-5-9(8-12(11)19-2)14(15)7-3-4-10(16)13(14)17;1-17-11-7-6-10(9-12(11)18-2)14(15)8-4-3-5-13(14)16;2*1-16-13-8-7-10(9-14(13)17-2)11-5-3-4-6-12(11)15;1-10-7-4-3-6(9)5-8(7)11-2/h9-10,12H,6-8,11H2,1-5H3,(H,20,22);6-7,9,11,16H,4-5,8H2,1-3H3;6-7,9H,3-5,8H2,1-2H3;5-6,8,10,16H,3-4,7,15H2,1-2H3;6-7,9H,3-5,8,15H2,1-2H3;7-9,11-12,15H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3;3-5H,1-2H3
InChIKeyQSRDBKQGWZSOLU-UHFFFAOYSA-N
MW2095.33 g/mol
LogP19.05
Rot. Bonds25

About 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one

2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one (PubChem CID 160508033) has the molecular formula C112H149BrN4O29 and a molecular weight of 2095.33 g/mol. Its IUPAC name is 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one.

Molecular Properties

Compound Name2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
PubChem CID160508033
Molecular FormulaC112H149BrN4O29
Molecular Weight2095.33 g/mol
Exact Mass2092.95
IUPAC Name2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
SMILESCOc1ccc(Br)cc1OC.COc1ccc(C2(C)CCCC(O)C2=O)cc1OC.COc1ccc(C2(N)CCCC(O)C2=O)cc1OC.COc1ccc(C2(N)CCCCC2=O)cc1OC.COc1ccc(C2(NC(=O)OC(C)(C)C)CCCCC2=O)cc1OC.COc1ccc(C2([N+](=O)[O-])CCCCC2=O)cc1OC.COc1ccc(C2CCCCC2=O)cc1OC.COc1ccc(C2CCCCC2O)cc1OC
InChIInChI=1S/C19H27NO5.C15H20O4.C14H17NO5.C14H19NO4.C14H19NO3.C14H20O3.C14H18O3.C8H9BrO2/c1-18(2,3)25-17(22)20-19(11-7-6-8-16(19)21)13-9-10-14(23-4)15(12-13)24-5;1-15(8-4-5-11(16)14(15)17)10-6-7-12(18-2)13(9-10)19-3;1-19-11-7-6-10(9-12(11)20-2)14(15(17)18)8-4-3-5-13(14)16;1-18-11-6-5-9(8-12(11)19-2)14(15)7-3-4-10(16)13(14)17;1-17-11-7-6-10(9-12(11)18-2)14(15)8-4-3-5-13(14)16;2*1-16-13-8-7-10(9-14(13)17-2)11-5-3-4-6-12(11)15;1-10-7-4-3-6(9)5-8(7)11-2/h9-10,12H,6-8,11H2,1-5H3,(H,20,22);6-7,9,11,16H,4-5,8H2,1-3H3;6-7,9H,3-5,8H2,1-2H3;5-6,8,10,16H,3-4,7,15H2,1-2H3;6-7,9H,3-5,8,15H2,1-2H3;7-9,11-12,15H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3;3-5H,1-2H3
InChIKeyQSRDBKQGWZSOLU-UHFFFAOYSA-N
XLogP19.05
TPSA444.30 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds25
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002095.33
LogP ≤ 519.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
The IUPAC name of 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one (CID 160508033) is 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one.
What is the SMILES notation for 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
The canonical SMILES for 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one is COc1ccc(Br)cc1OC.COc1ccc(C2(C)CCCC(O)C2=O)cc1OC.COc1ccc(C2(N)CCCC(O)C2=O)cc1OC.COc1ccc(C2(N)CCCCC2=O)cc1OC.COc1ccc(C2(NC(=O)OC(C)(C)C)CCCCC2=O)cc1OC.COc1ccc(C2([N+](=O)[O-])CCCCC2=O)cc1OC.COc1ccc(C2CCCCC2=O)cc1OC.COc1ccc(C2CCCCC2O)cc1OC.
What is the InChIKey of 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
The InChIKey is QSRDBKQGWZSOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5.C15H20O4.C14H17NO5.C14H19NO4.C14H19NO3.C14H20O3.C14H18O3.C8H9BrO2/c1-18(2,3)25-17(22)20-19(11-7-6-8-16(19)21)13-9-10-14(23-4)15(12-13)24-5;1-15(8-4-5-11(16)14(15)17)10-6-7-12(18-2)13(9-10)19-3;1-19-11-7-6-10(9-12(11)20-2)14(15(17)18)8-4-3-5-13(14)16;1-18-11-6-5-9(8-12(11)19-2)14(15)7-3-4-10(16)13(14)17;1-17-11-7-6-10(9-12(11)18-2)14(15)8-4-3-5-13(14)16;2*1-16-13-8-7-10(9-14(13)17-2)11-5-3-4-6-12(11)15;1-10-7-4-3-6(9)5-8(7)11-2/h9-10,12H,6-8,11H2,1-5H3,(H,20,22);6-7,9,11,16H,4-5,8H2,1-3H3;6-7,9H,3-5,8H2,1-2H3;5-6,8,10,16H,3-4,7,15H2,1-2H3;6-7,9H,3-5,8,15H2,1-2H3;7-9,11-12,15H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3;3-5H,1-2H3.
What are the key properties of 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one has a molecular weight of 2095.33 g/mol, XLogP of 19.05, 25 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one is sourced from PubChem (CID 160508033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).