N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide

C12H24N2O3Si — CID 88535347

IUPACN-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide
SMILESCC(=O)NCCCCO[Si](C)(C)CCCN=C=O
InChIInChI=1S/C12H24N2O3Si/c1-12(16)14-8-4-5-9-17-18(2,3)10-6-7-13-11-15/h4-10H2,1-3H3,(H,14,16)
InChIKeyRLQXSKUAWMWCNI-UHFFFAOYSA-N
MW272.42 g/mol
LogP1.85
Rot. Bonds10

About N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide

N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide (PubChem CID 88535347) has the molecular formula C12H24N2O3Si and a molecular weight of 272.42 g/mol. Its IUPAC name is N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide
PubChem CID88535347
Molecular FormulaC12H24N2O3Si
Molecular Weight272.42 g/mol
Exact Mass272.16
IUPAC NameN-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide
SMILESCC(=O)NCCCCO[Si](C)(C)CCCN=C=O
InChIInChI=1S/C12H24N2O3Si/c1-12(16)14-8-4-5-9-17-18(2,3)10-6-7-13-11-15/h4-10H2,1-3H3,(H,14,16)
InChIKeyRLQXSKUAWMWCNI-UHFFFAOYSA-N
XLogP1.85
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide?
The IUPAC name of N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide (CID 88535347) is N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide.
What is the SMILES notation for N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide?
The canonical SMILES for N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide is CC(=O)NCCCCO[Si](C)(C)CCCN=C=O.
What is the InChIKey of N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide?
The InChIKey is RLQXSKUAWMWCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3Si/c1-12(16)14-8-4-5-9-17-18(2,3)10-6-7-13-11-15/h4-10H2,1-3H3,(H,14,16).
What are the key properties of N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide?
N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide has a molecular weight of 272.42 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide is sourced from PubChem (CID 88535347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).