2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate

C20H35N3O6Si — CID 88553447

IUPAC2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCN(CC)c1ccc(N=O)cc1)(OCC)OCC
InChIInChI=1S/C20H35N3O6Si/c1-5-23(19-12-10-18(22-25)11-13-19)15-16-26-20(24)21-14-9-17-30(27-6-2,28-7-3)29-8-4/h10-13H,5-9,14-17H2,1-4H3,(H,21,24)
InChIKeyWMYVWAHHCIQRLL-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.08
Rot. Bonds16

About 2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate

2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate (PubChem CID 88553447) has the molecular formula C20H35N3O6Si and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate
PubChem CID88553447
Molecular FormulaC20H35N3O6Si
Molecular Weight441.60 g/mol
Exact Mass441.23
IUPAC Name2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCN(CC)c1ccc(N=O)cc1)(OCC)OCC
InChIInChI=1S/C20H35N3O6Si/c1-5-23(19-12-10-18(22-25)11-13-19)15-16-26-20(24)21-14-9-17-30(27-6-2,28-7-3)29-8-4/h10-13H,5-9,14-17H2,1-4H3,(H,21,24)
InChIKeyWMYVWAHHCIQRLL-UHFFFAOYSA-N
XLogP4.08
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of 2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate (CID 88553447) is 2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for 2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for 2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCCN(CC)c1ccc(N=O)cc1)(OCC)OCC.
What is the InChIKey of 2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is WMYVWAHHCIQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O6Si/c1-5-23(19-12-10-18(22-25)11-13-19)15-16-26-20(24)21-14-9-17-30(27-6-2,28-7-3)29-8-4/h10-13H,5-9,14-17H2,1-4H3,(H,21,24).
What are the key properties of 2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate?
2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 441.60 g/mol, XLogP of 4.08, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 88553447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).