2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate

C17H29N3O6Si — CID 87199285

IUPAC2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate
SMILESCO[Si](C)(CCCNC(=O)OCCN(CCO)c1ccc(N=O)cc1)OC
InChIInChI=1S/C17H29N3O6Si/c1-24-27(3,25-2)14-4-9-18-17(22)26-13-11-20(10-12-21)16-7-5-15(19-23)6-8-16/h5-8,21H,4,9-14H2,1-3H3,(H,18,22)
InChIKeyYSPIOLXLAWXXBB-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.36
Rot. Bonds13

About 2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate

2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate (PubChem CID 87199285) has the molecular formula C17H29N3O6Si and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate
PubChem CID87199285
Molecular FormulaC17H29N3O6Si
Molecular Weight399.52 g/mol
Exact Mass399.18
IUPAC Name2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate
SMILESCO[Si](C)(CCCNC(=O)OCCN(CCO)c1ccc(N=O)cc1)OC
InChIInChI=1S/C17H29N3O6Si/c1-24-27(3,25-2)14-4-9-18-17(22)26-13-11-20(10-12-21)16-7-5-15(19-23)6-8-16/h5-8,21H,4,9-14H2,1-3H3,(H,18,22)
InChIKeyYSPIOLXLAWXXBB-UHFFFAOYSA-N
XLogP2.36
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
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-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate (CID 87199285) is 2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate is CO[Si](C)(CCCNC(=O)OCCN(CCO)c1ccc(N=O)cc1)OC.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate?
The InChIKey is YSPIOLXLAWXXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6Si/c1-24-27(3,25-2)14-4-9-18-17(22)26-13-11-20(10-12-21)16-7-5-15(19-23)6-8-16/h5-8,21H,4,9-14H2,1-3H3,(H,18,22).
What are the key properties of 2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate?
2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate has a molecular weight of 399.52 g/mol, XLogP of 2.36, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate is sourced from PubChem (CID 87199285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).