N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine

C13H25N3O4Si — CID 57216316

IUPACN-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine
SMILESCC=C(C)NO[Si](CCCN=C=O)(OC)ONC(C)=CC
InChIInChI=1S/C13H25N3O4Si/c1-6-12(3)15-19-21(18-5,10-8-9-14-11-17)20-16-13(4)7-2/h6-7,15-16H,8-10H2,1-5H3
InChIKeyJUSQXFPJQSHSHB-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.19
Rot. Bonds11

About N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine

N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine (PubChem CID 57216316) has the molecular formula C13H25N3O4Si and a molecular weight of 315.45 g/mol. Its IUPAC name is N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine.

Molecular Properties

Compound NameN-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine
PubChem CID57216316
Molecular FormulaC13H25N3O4Si
Molecular Weight315.45 g/mol
Exact Mass315.16
IUPAC NameN-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine
SMILESCC=C(C)NO[Si](CCCN=C=O)(OC)ONC(C)=CC
InChIInChI=1S/C13H25N3O4Si/c1-6-12(3)15-19-21(18-5,10-8-9-14-11-17)20-16-13(4)7-2/h6-7,15-16H,8-10H2,1-5H3
InChIKeyJUSQXFPJQSHSHB-UHFFFAOYSA-N
XLogP2.19
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17-isocyanatoheptadecyl(trimethoxy)silane
CID 87683791
16-isocyanatohexadecyl(trimethoxy)silane
CID 87683661
hydrazine;2-isocyanatoethyl(trimethoxy)silane
CID 91003499
methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate
CID 175540024
4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol
CID 150585258
3-isocyanatopropyl-methyl-bis(prop-1-en-2-yloxy)silane
CID 15606908
butyl-(3-isocyanatopropyl)-dimethoxysilane
CID 140798796
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride
CID 22443845
8-isocyanatooctyl-dimethoxy-methylsilane
CID 141485857
ethoxy-(2-isocyanatoethyl)-dimethoxysilane
CID 87149340
acetonitrile;triethoxy(3-isocyanatopropyl)silane
CID 158725312
triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline
CID 159457965

Frequently Asked Questions

What is the IUPAC name of N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine?
The IUPAC name of N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine (CID 57216316) is N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine.
What is the SMILES notation for N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine?
The canonical SMILES for N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine is CC=C(C)NO[Si](CCCN=C=O)(OC)ONC(C)=CC.
What is the InChIKey of N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine?
The InChIKey is JUSQXFPJQSHSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4Si/c1-6-12(3)15-19-21(18-5,10-8-9-14-11-17)20-16-13(4)7-2/h6-7,15-16H,8-10H2,1-5H3.
What are the key properties of N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine?
N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine has a molecular weight of 315.45 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine is sourced from PubChem (CID 57216316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).