butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate

C34H54N6O6Si3 — CID 147601112

IUPACbutyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2nc(NCCC[Si](C)(O[SiH](C)C)O[Si](C)(C)C)nc(Nc3ccc(C(=O)OCCCC)cc3)n2)cc1
InChIInChI=1S/C34H54N6O6Si3/c1-9-11-23-43-30(41)26-14-18-28(19-15-26)36-33-38-32(35-22-13-25-49(8,45-47(3)4)46-48(5,6)7)39-34(40-33)37-29-20-16-27(17-21-29)31(42)44-24-12-10-2/h14-21,47H,9-13,22-25H2,1-8H3,(H3,35,36,37,38,39,40)
InChIKeyGADVQMDBXXQSFC-UHFFFAOYSA-N
MW727.10 g/mol
LogP8.00
Rot. Bonds21

About butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate

butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 147601112) has the molecular formula C34H54N6O6Si3 and a molecular weight of 727.10 g/mol. Its IUPAC name is butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID147601112
Molecular FormulaC34H54N6O6Si3
Molecular Weight727.10 g/mol
Exact Mass726.34
IUPAC Namebutyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2nc(NCCC[Si](C)(O[SiH](C)C)O[Si](C)(C)C)nc(Nc3ccc(C(=O)OCCCC)cc3)n2)cc1
InChIInChI=1S/C34H54N6O6Si3/c1-9-11-23-43-30(41)26-14-18-28(19-15-26)36-33-38-32(35-22-13-25-49(8,45-47(3)4)46-48(5,6)7)39-34(40-33)37-29-20-16-27(17-21-29)31(42)44-24-12-10-2/h14-21,47H,9-13,22-25H2,1-8H3,(H3,35,36,37,38,39,40)
InChIKeyGADVQMDBXXQSFC-UHFFFAOYSA-N
XLogP8.00
TPSA145.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.10
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate
CID 149072607
tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate
CID 123312603
octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
CID 58150958
2-(methylamino)ethyl 4-(butylamino)benzoate
CID 129194596
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(butylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
CID 23787433
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 23787317
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
butyl 4-(butylcarbamoyl)benzoate
CID 71328248
bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
CID 59408825
butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
CID 15983367

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate (CID 147601112) is butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate is CCCCOC(=O)c1ccc(Nc2nc(NCCC[Si](C)(O[SiH](C)C)O[Si](C)(C)C)nc(Nc3ccc(C(=O)OCCCC)cc3)n2)cc1.
What is the InChIKey of butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is GADVQMDBXXQSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N6O6Si3/c1-9-11-23-43-30(41)26-14-18-28(19-15-26)36-33-38-32(35-22-13-25-49(8,45-47(3)4)46-48(5,6)7)39-34(40-33)37-29-20-16-27(17-21-29)31(42)44-24-12-10-2/h14-21,47H,9-13,22-25H2,1-8H3,(H3,35,36,37,38,39,40).
What are the key properties of butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate?
butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 727.10 g/mol, XLogP of 8.00, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-(4-butoxycarbonylanilino)-6-[3-(dimethylsilyloxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 147601112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).