2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate

C71H114N6O20 — CID 158360460

IUPAC2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate
SMILESCCC(C)(CC(C)(C)C(=O)NCCc1cc(C)c(O)cc1[N+](=O)[O-])C(=O)OCCN(C)C.CCC(C)(CC(C)(C)C(=O)NCCc1cc(C)c(O)cc1[N+](=O)[O-])C(=O)OCCOCCOC.CCC(C)(CC(C)(C)C(=O)NCCc1ccc(O)c(C)c1)C(=O)OCCOCCOC
InChIInChI=1S/C24H38N2O8.C24H39NO6.C23H37N3O6/c1-7-24(5,22(29)34-13-12-33-11-10-32-6)16-23(3,4)21(28)25-9-8-18-14-17(2)20(27)15-19(18)26(30)31;1-7-24(5,22(28)31-15-14-30-13-12-29-6)17-23(3,4)21(27)25-11-10-19-8-9-20(26)18(2)16-19;1-8-23(5,21(29)32-12-11-25(6)7)15-22(3,4)20(28)24-10-9-17-13-16(2)19(27)14-18(17)26(30)31/h14-15,27H,7-13,16H2,1-6H3,(H,25,28);8-9,16,26H,7,10-15,17H2,1-6H3,(H,25,27);13-14,27H,8-12,15H2,1-7H3,(H,24,28)
InChIKeyGTKDLSRJTBAWFI-UHFFFAOYSA-N
MW1371.71 g/mol
LogP9.91
Rot. Bonds41

About 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate

2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate (PubChem CID 158360460) has the molecular formula C71H114N6O20 and a molecular weight of 1371.71 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate
PubChem CID158360460
Molecular FormulaC71H114N6O20
Molecular Weight1371.71 g/mol
Exact Mass1370.81
IUPAC Name2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate
SMILESCCC(C)(CC(C)(C)C(=O)NCCc1cc(C)c(O)cc1[N+](=O)[O-])C(=O)OCCN(C)C.CCC(C)(CC(C)(C)C(=O)NCCc1cc(C)c(O)cc1[N+](=O)[O-])C(=O)OCCOCCOC.CCC(C)(CC(C)(C)C(=O)NCCc1ccc(O)c(C)c1)C(=O)OCCOCCOC
InChIInChI=1S/C24H38N2O8.C24H39NO6.C23H37N3O6/c1-7-24(5,22(29)34-13-12-33-11-10-32-6)16-23(3,4)21(28)25-9-8-18-14-17(2)20(27)15-19(18)26(30)31;1-7-24(5,22(28)31-15-14-30-13-12-29-6)17-23(3,4)21(27)25-11-10-19-8-9-20(26)18(2)16-19;1-8-23(5,21(29)32-12-11-25(6)7)15-22(3,4)20(28)24-10-9-17-13-16(2)19(27)14-18(17)26(30)31/h14-15,27H,7-13,16H2,1-6H3,(H,25,28);8-9,16,26H,7,10-15,17H2,1-6H3,(H,25,27);13-14,27H,8-12,15H2,1-7H3,(H,24,28)
InChIKeyGTKDLSRJTBAWFI-UHFFFAOYSA-N
XLogP9.91
TPSA353.33 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds41
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001371.71
LogP ≤ 59.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate (CID 158360460) is 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate is CCC(C)(CC(C)(C)C(=O)NCCc1cc(C)c(O)cc1[N+](=O)[O-])C(=O)OCCN(C)C.CCC(C)(CC(C)(C)C(=O)NCCc1cc(C)c(O)cc1[N+](=O)[O-])C(=O)OCCOCCOC.CCC(C)(CC(C)(C)C(=O)NCCc1ccc(O)c(C)c1)C(=O)OCCOCCOC.
What is the InChIKey of 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate?
The InChIKey is GTKDLSRJTBAWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O8.C24H39NO6.C23H37N3O6/c1-7-24(5,22(29)34-13-12-33-11-10-32-6)16-23(3,4)21(28)25-9-8-18-14-17(2)20(27)15-19(18)26(30)31;1-7-24(5,22(28)31-15-14-30-13-12-29-6)17-23(3,4)21(27)25-11-10-19-8-9-20(26)18(2)16-19;1-8-23(5,21(29)32-12-11-25(6)7)15-22(3,4)20(28)24-10-9-17-13-16(2)19(27)14-18(17)26(30)31/h14-15,27H,7-13,16H2,1-6H3,(H,25,28);8-9,16,26H,7,10-15,17H2,1-6H3,(H,25,27);13-14,27H,8-12,15H2,1-7H3,(H,24,28).
What are the key properties of 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate?
2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate has a molecular weight of 1371.71 g/mol, XLogP of 9.91, 41 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-5-methyl-2-nitrophenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate;2-(2-methoxyethoxy)ethyl 2-ethyl-5-[2-(4-hydroxy-3-methylphenyl)ethylamino]-2,4,4-trimethyl-5-oxopentanoate is sourced from PubChem (CID 158360460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).