3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate

C44H69N3O10Si2 — CID 21136797

IUPAC3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCCc1cccc(N(c2ccccc2)c2cccc(CCCOC(=O)NCCC[Si](OCC)(OCC)OCC)c2)c1)(OCC)OCC
InChIInChI=1S/C44H69N3O10Si2/c1-7-52-58(53-8-2,54-9-3)34-20-30-45-43(48)50-32-18-24-38-22-16-28-41(36-38)47(40-26-14-13-15-27-40)42-29-17-23-39(37-42)25-19-33-51-44(49)46-31-21-35-59(55-10-4,56-11-5)57-12-6/h13-17,22-23,26-29,36-37H,7-12,18-21,24-25,30-35H2,1-6H3,(H,45,48)(H,46,49)
InChIKeyJBIUNDOCHWLNFF-UHFFFAOYSA-N
MW856.22 g/mol
LogP9.35
Rot. Bonds31

About 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate

3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate (PubChem CID 21136797) has the molecular formula C44H69N3O10Si2 and a molecular weight of 856.22 g/mol. Its IUPAC name is 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate
PubChem CID21136797
Molecular FormulaC44H69N3O10Si2
Molecular Weight856.22 g/mol
Exact Mass855.45
IUPAC Name3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCCc1cccc(N(c2ccccc2)c2cccc(CCCOC(=O)NCCC[Si](OCC)(OCC)OCC)c2)c1)(OCC)OCC
InChIInChI=1S/C44H69N3O10Si2/c1-7-52-58(53-8-2,54-9-3)34-20-30-45-43(48)50-32-18-24-38-22-16-28-41(36-38)47(40-26-14-13-15-27-40)42-29-17-23-39(37-42)25-19-33-51-44(49)46-31-21-35-59(55-10-4,56-11-5)57-12-6/h13-17,22-23,26-29,36-37H,7-12,18-21,24-25,30-35H2,1-6H3,(H,45,48)(H,46,49)
InChIKeyJBIUNDOCHWLNFF-UHFFFAOYSA-N
XLogP9.35
TPSA135.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.22
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate with MolForge

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Related Compounds

[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate
CID 58122245
[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 59065485
N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 175092573
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
1-ethyl-1-phenyl-3-(3-triethoxysilylpropyl)urea
CID 91387423
6-(3-triethoxysilylpropylcarbamoyloxy)hexanoic acid
CID 58205270
butyl N-(5-phenylpentyl)carbamate
CID 69404409
1-(2-phenylethyl)-3-(4-triethoxysilylbutyl)urea
CID 175303138
decyl N-(4-phenylbutyl)carbamate
CID 101211373
(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid
CID 70128744

Frequently Asked Questions

What is the IUPAC name of 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate (CID 21136797) is 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCCCc1cccc(N(c2ccccc2)c2cccc(CCCOC(=O)NCCC[Si](OCC)(OCC)OCC)c2)c1)(OCC)OCC.
What is the InChIKey of 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is JBIUNDOCHWLNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69N3O10Si2/c1-7-52-58(53-8-2,54-9-3)34-20-30-45-43(48)50-32-18-24-38-22-16-28-41(36-38)47(40-26-14-13-15-27-40)42-29-17-23-39(37-42)25-19-33-51-44(49)46-31-21-35-59(55-10-4,56-11-5)57-12-6/h13-17,22-23,26-29,36-37H,7-12,18-21,24-25,30-35H2,1-6H3,(H,45,48)(H,46,49).
What are the key properties of 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate?
3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 856.22 g/mol, XLogP of 9.35, 31 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 21136797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).