N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine

C99H112ClF3N8O13 — CID 159583522

IUPACN-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine
SMILESCOc1ccc2nccc(CCC3OCC(NC/C=C/c4ccccc4)CO3)c2c1.COc1ccc2nccc(CCC3OCC(NCc4ccc(C(C)(C)C)cc4)CO3)c2c1.COc1ccc2nccc(CCC3OCC(NCc4ccc(Cl)cc4)CO3)c2c1.COc1ccc2nccc(CCC3OCC(NCc4ccc(OC(F)(F)F)cc4)CO3)c2c1
InChIInChI=1S/C27H34N2O3.C25H28N2O3.C24H25F3N2O4.C23H25ClN2O3/c1-27(2,3)21-8-5-19(6-9-21)16-29-22-17-31-26(32-18-22)12-7-20-13-14-28-25-11-10-23(30-4)15-24(20)25;1-28-22-10-11-24-23(16-22)20(13-15-27-24)9-12-25-29-17-21(18-30-25)26-14-5-8-19-6-3-2-4-7-19;1-30-20-7-8-22-21(12-20)17(10-11-28-22)4-9-23-31-14-18(15-32-23)29-13-16-2-5-19(6-3-16)33-24(25,26)27;1-27-20-7-8-22-21(12-20)17(10-11-25-22)4-9-23-28-14-19(15-29-23)26-13-16-2-5-18(24)6-3-16/h5-6,8-11,13-15,22,26,29H,7,12,16-18H2,1-4H3;2-8,10-11,13,15-16,21,25-26H,9,12,14,17-18H2,1H3;2-3,5-8,10-12,18,23,29H,4,9,13-15H2,1H3;2-3,5-8,10-12,19,23,26H,4,9,13-15H2,1H3/b;8-5+;;
InChIKeyMJHYHGGIQDBLJT-LDBOTJCLSA-N
MW1714.47 g/mol
LogP18.19
Rot. Bonds30

About N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine

N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine (PubChem CID 159583522) has the molecular formula C99H112ClF3N8O13 and a molecular weight of 1714.47 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine
PubChem CID159583522
Molecular FormulaC99H112ClF3N8O13
Molecular Weight1714.47 g/mol
Exact Mass1712.80
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine
SMILESCOc1ccc2nccc(CCC3OCC(NC/C=C/c4ccccc4)CO3)c2c1.COc1ccc2nccc(CCC3OCC(NCc4ccc(C(C)(C)C)cc4)CO3)c2c1.COc1ccc2nccc(CCC3OCC(NCc4ccc(Cl)cc4)CO3)c2c1.COc1ccc2nccc(CCC3OCC(NCc4ccc(OC(F)(F)F)cc4)CO3)c2c1
InChIInChI=1S/C27H34N2O3.C25H28N2O3.C24H25F3N2O4.C23H25ClN2O3/c1-27(2,3)21-8-5-19(6-9-21)16-29-22-17-31-26(32-18-22)12-7-20-13-14-28-25-11-10-23(30-4)15-24(20)25;1-28-22-10-11-24-23(16-22)20(13-15-27-24)9-12-25-29-17-21(18-30-25)26-14-5-8-19-6-3-2-4-7-19;1-30-20-7-8-22-21(12-20)17(10-11-28-22)4-9-23-31-14-18(15-32-23)29-13-16-2-5-19(6-3-16)33-24(25,26)27;1-27-20-7-8-22-21(12-20)17(10-11-25-22)4-9-23-28-14-19(15-29-23)26-13-16-2-5-18(24)6-3-16/h5-6,8-11,13-15,22,26,29H,7,12,16-18H2,1-4H3;2-8,10-11,13,15-16,21,25-26H,9,12,14,17-18H2,1H3;2-3,5-8,10-12,18,23,29H,4,9,13-15H2,1H3;2-3,5-8,10-12,19,23,26H,4,9,13-15H2,1H3/b;8-5+;;
InChIKeyMJHYHGGIQDBLJT-LDBOTJCLSA-N
XLogP18.19
TPSA219.67 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001714.47
LogP ≤ 518.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine (CID 159583522) is N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine is COc1ccc2nccc(CCC3OCC(NC/C=C/c4ccccc4)CO3)c2c1.COc1ccc2nccc(CCC3OCC(NCc4ccc(C(C)(C)C)cc4)CO3)c2c1.COc1ccc2nccc(CCC3OCC(NCc4ccc(Cl)cc4)CO3)c2c1.COc1ccc2nccc(CCC3OCC(NCc4ccc(OC(F)(F)F)cc4)CO3)c2c1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine?
The InChIKey is MJHYHGGIQDBLJT-LDBOTJCLSA-N. The full InChI is InChI=1S/C27H34N2O3.C25H28N2O3.C24H25F3N2O4.C23H25ClN2O3/c1-27(2,3)21-8-5-19(6-9-21)16-29-22-17-31-26(32-18-22)12-7-20-13-14-28-25-11-10-23(30-4)15-24(20)25;1-28-22-10-11-24-23(16-22)20(13-15-27-24)9-12-25-29-17-21(18-30-25)26-14-5-8-19-6-3-2-4-7-19;1-30-20-7-8-22-21(12-20)17(10-11-28-22)4-9-23-31-14-18(15-32-23)29-13-16-2-5-19(6-3-16)33-24(25,26)27;1-27-20-7-8-22-21(12-20)17(10-11-25-22)4-9-23-28-14-19(15-29-23)26-13-16-2-5-18(24)6-3-16/h5-6,8-11,13-15,22,26,29H,7,12,16-18H2,1-4H3;2-8,10-11,13,15-16,21,25-26H,9,12,14,17-18H2,1H3;2-3,5-8,10-12,18,23,29H,4,9,13-15H2,1H3;2-3,5-8,10-12,19,23,26H,4,9,13-15H2,1H3/b;8-5+;;.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine?
N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine has a molecular weight of 1714.47 g/mol, XLogP of 18.19, 30 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;N-[(4-chlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]-1,3-dioxan-5-amine;2-[2-(6-methoxyquinolin-4-yl)ethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 159583522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).