tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine)

C96H109Cl5F12N20O12Si2 — CID 172958283

IUPACtert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine)
SMILESCN(CCN)C(=O)OC(C)(C)C.CN(CCNc1nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2n1COCC[Si](C)(C)C)C(=O)OC(C)(C)C.CNCC/N=C1\Cc2c(/C(Cc3ccc(F)c(Cl)c3)=N/O)cc(F)c(F)c2N1.CNCC/N=C1\Cc2c(/C(Cc3ccc(F)c(Cl)c3)=N/O)cc(F)c(F)c2N1.C[Si](C)(C)CCOCn1c(Cl)nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C29H36ClF3N6O5Si.C21H19Cl2F3N4O3Si.2C19H18ClF3N4O.C8H18N2O2/c1-29(2,3)43-27(40)37(4)11-10-34-26-35-23-22(33)21(32)15-18(24(23)38(26)16-42-12-13-45(5,6)7)25-36-44-28(41)39(25)17-8-9-20(31)19(30)14-17;1-34(2,3)7-6-32-10-29-18-12(9-15(25)16(26)17(18)27-20(29)23)19-28-33-21(31)30(19)11-4-5-14(24)13(22)8-11;2*1-24-4-5-25-17-9-12-11(8-15(22)18(23)19(12)26-17)16(27-28)7-10-2-3-14(21)13(20)6-10;1-8(2,3)12-7(11)10(4)6-5-9/h8-9,14-15H,10-13,16H2,1-7H3,(H,34,35);4-5,8-9H,6-7,10H2,1-3H3;2*2-3,6,8,24,28H,4-5,7,9H2,1H3,(H,25,26);5-6,9H2,1-4H3/b;;2*27-16+;
InChIKeyUJLRDLGFSCRAHC-SOXFZWQWSA-N
MW2196.47 g/mol
LogP20.72
Rot. Bonds32

About tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine)

tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine) (PubChem CID 172958283) has the molecular formula C96H109Cl5F12N20O12Si2 and a molecular weight of 2196.47 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine).

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine)
PubChem CID172958283
Molecular FormulaC96H109Cl5F12N20O12Si2
Molecular Weight2196.47 g/mol
Exact Mass2192.63
IUPAC Nametert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine)
SMILESCN(CCN)C(=O)OC(C)(C)C.CN(CCNc1nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2n1COCC[Si](C)(C)C)C(=O)OC(C)(C)C.CNCC/N=C1\Cc2c(/C(Cc3ccc(F)c(Cl)c3)=N/O)cc(F)c(F)c2N1.CNCC/N=C1\Cc2c(/C(Cc3ccc(F)c(Cl)c3)=N/O)cc(F)c(F)c2N1.C[Si](C)(C)CCOCn1c(Cl)nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C29H36ClF3N6O5Si.C21H19Cl2F3N4O3Si.2C19H18ClF3N4O.C8H18N2O2/c1-29(2,3)43-27(40)37(4)11-10-34-26-35-23-22(33)21(32)15-18(24(23)38(26)16-42-12-13-45(5,6)7)25-36-44-28(41)39(25)17-8-9-20(31)19(30)14-17;1-34(2,3)7-6-32-10-29-18-12(9-15(25)16(26)17(18)27-20(29)23)19-28-33-21(31)30(19)11-4-5-14(24)13(22)8-11;2*1-24-4-5-25-17-9-12-11(8-15(22)18(23)19(12)26-17)16(27-28)7-10-2-3-14(21)13(20)6-10;1-8(2,3)12-7(11)10(4)6-5-9/h8-9,14-15H,10-13,16H2,1-7H3,(H,34,35);4-5,8-9H,6-7,10H2,1-3H3;2*2-3,6,8,24,28H,4-5,7,9H2,1H3,(H,25,26);5-6,9H2,1-4H3/b;;2*27-16+;
InChIKeyUJLRDLGFSCRAHC-SOXFZWQWSA-N
XLogP20.72
TPSA385.31 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002196.47
LogP ≤ 520.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine) with MolForge

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Related Compounds

tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate
CID 140752405
(NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide
CID 172942739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine)?
The IUPAC name of tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine) (CID 172958283) is tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine).
What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine)?
The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine) is CN(CCN)C(=O)OC(C)(C)C.CN(CCNc1nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2n1COCC[Si](C)(C)C)C(=O)OC(C)(C)C.CNCC/N=C1\Cc2c(/C(Cc3ccc(F)c(Cl)c3)=N/O)cc(F)c(F)c2N1.CNCC/N=C1\Cc2c(/C(Cc3ccc(F)c(Cl)c3)=N/O)cc(F)c(F)c2N1.C[Si](C)(C)CCOCn1c(Cl)nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c21.
What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine)?
The InChIKey is UJLRDLGFSCRAHC-SOXFZWQWSA-N. The full InChI is InChI=1S/C29H36ClF3N6O5Si.C21H19Cl2F3N4O3Si.2C19H18ClF3N4O.C8H18N2O2/c1-29(2,3)43-27(40)37(4)11-10-34-26-35-23-22(33)21(32)15-18(24(23)38(26)16-42-12-13-45(5,6)7)25-36-44-28(41)39(25)17-8-9-20(31)19(30)14-17;1-34(2,3)7-6-32-10-29-18-12(9-15(25)16(26)17(18)27-20(29)23)19-28-33-21(31)30(19)11-4-5-14(24)13(22)8-11;2*1-24-4-5-25-17-9-12-11(8-15(22)18(23)19(12)26-17)16(27-28)7-10-2-3-14(21)13(20)6-10;1-8(2,3)12-7(11)10(4)6-5-9/h8-9,14-15H,10-13,16H2,1-7H3,(H,34,35);4-5,8-9H,6-7,10H2,1-3H3;2*2-3,6,8,24,28H,4-5,7,9H2,1H3,(H,25,26);5-6,9H2,1-4H3/b;;2*27-16+;.
What are the key properties of tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine)?
tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine) has a molecular weight of 2196.47 g/mol, XLogP of 20.72, 32 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate;3-[2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;bis((NE)-N-[2-(3-chloro-4-fluorophenyl)-1-[6,7-difluoro-2-[2-(methylamino)ethylimino]-1,3-dihydroindol-4-yl]ethylidene]hydroxylamine) is sourced from PubChem (CID 172958283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).