2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone

C62H61F6N13O13 — CID 160561911

IUPAC2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone
SMILESCCCOCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.CN(C)CCON.CN(C)CCON1C(=O)c2ccccc2C1=O.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.O=C1c2ccccc2C(=O)N1O
InChIInChI=1S/C21H19F3N4O3.C17H11F3N4O3.C12H14N2O3.C8H5NO3.C4H12N2O/c1-3-8-30-11-17(29)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(21(22,23)24)10-18(14)31-20;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-13(2)7-8-17-14-11(15)9-5-3-4-6-10(9)12(14)16;10-7-5-3-1-2-4-6(5)8(11)9(7)12;1-6(2)3-4-7-5/h4-7,9-10H,3,8,11H2,1-2H3,(H,25,26,27);2-7H,1H3,(H,25,26)(H,21,22,23);3-6H,7-8H2,1-2H3;1-4,12H;3-5H2,1-2H3
InChIKeyQZKRIATVLXNWIY-UHFFFAOYSA-N
MW1310.24 g/mol
LogP10.15
Rot. Bonds17

About 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone

2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone (PubChem CID 160561911) has the molecular formula C62H61F6N13O13 and a molecular weight of 1310.24 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone
PubChem CID160561911
Molecular FormulaC62H61F6N13O13
Molecular Weight1310.24 g/mol
Exact Mass1309.44
IUPAC Name2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone
SMILESCCCOCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.CN(C)CCON.CN(C)CCON1C(=O)c2ccccc2C1=O.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.O=C1c2ccccc2C(=O)N1O
InChIInChI=1S/C21H19F3N4O3.C17H11F3N4O3.C12H14N2O3.C8H5NO3.C4H12N2O/c1-3-8-30-11-17(29)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(21(22,23)24)10-18(14)31-20;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-13(2)7-8-17-14-11(15)9-5-3-4-6-10(9)12(14)16;10-7-5-3-1-2-4-6(5)8(11)9(7)12;1-6(2)3-4-7-5/h4-7,9-10H,3,8,11H2,1-2H3,(H,25,26,27);2-7H,1H3,(H,25,26)(H,21,22,23);3-6H,7-8H2,1-2H3;1-4,12H;3-5H2,1-2H3
InChIKeyQZKRIATVLXNWIY-UHFFFAOYSA-N
XLogP10.15
TPSA321.31 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.24
LogP ≤ 510.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone with MolForge

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Related Compounds

1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
CID 153624047
US20240051952, Example 41
CID 155083586
US20240051952, Example 31
CID 155083648
2-[[5-Fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
CID 155083581
Ethyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate
CID 155083606
Ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate
CID 155083819
Ethane;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 155709051
Ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
CID 155709082
4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole
CID 157212120
2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]ethanamine;N-[2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]ethyl]-2,2,2-trifluoroacetamide
CID 157858310
N-(2-aminooxyethyl)-2-(dimethylamino)acetamide;2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid;6-[2-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2-oxoethoxy]hexan-3-one;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]carbamate;2-(dimethylamino)-N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]acetamide;N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,2,2-trifluoroacetamide;2-hydroxyisoindole-1,3-dione
CID 158255471
N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 158287249

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone (CID 160561911) is 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone is CCCOCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.CN(C)CCON.CN(C)CCON1C(=O)c2ccccc2C1=O.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.O=C1c2ccccc2C(=O)N1O.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone?
The InChIKey is QZKRIATVLXNWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3.C17H11F3N4O3.C12H14N2O3.C8H5NO3.C4H12N2O/c1-3-8-30-11-17(29)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(21(22,23)24)10-18(14)31-20;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-13(2)7-8-17-14-11(15)9-5-3-4-6-10(9)12(14)16;10-7-5-3-1-2-4-6(5)8(11)9(7)12;1-6(2)3-4-7-5/h4-7,9-10H,3,8,11H2,1-2H3,(H,25,26,27);2-7H,1H3,(H,25,26)(H,21,22,23);3-6H,7-8H2,1-2H3;1-4,12H;3-5H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone?
2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone has a molecular weight of 1310.24 g/mol, XLogP of 10.15, 17 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;O-[2-(dimethylamino)ethyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone is sourced from PubChem (CID 160561911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).