N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide

C25H37IN2O4Si — CID 70148259

IUPACN-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
SMILESC=CC(=O)Nc1ccc(-c2ccccc2NCCC(C)[Si](OCC)(OCC)OCC)cc1.I
InChIInChI=1S/C25H36N2O4Si.HI/c1-6-25(28)27-22-16-14-21(15-17-22)23-12-10-11-13-24(23)26-19-18-20(5)32(29-7-2,30-8-3)31-9-4;/h6,10-17,20,26H,1,7-9,18-19H2,2-5H3,(H,27,28);1H
InChIKeyRANXIRSWSJKRKK-UHFFFAOYSA-N
MW584.57 g/mol
LogP6.34
Rot. Bonds14

About N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide

N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide (PubChem CID 70148259) has the molecular formula C25H37IN2O4Si and a molecular weight of 584.57 g/mol. Its IUPAC name is N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
PubChem CID70148259
Molecular FormulaC25H37IN2O4Si
Molecular Weight584.57 g/mol
Exact Mass584.16
IUPAC NameN-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
SMILESC=CC(=O)Nc1ccc(-c2ccccc2NCCC(C)[Si](OCC)(OCC)OCC)cc1.I
InChIInChI=1S/C25H36N2O4Si.HI/c1-6-25(28)27-22-16-14-21(15-17-22)23-12-10-11-13-24(23)26-19-18-20(5)32(29-7-2,30-8-3)31-9-4;/h6,10-17,20,26H,1,7-9,18-19H2,2-5H3,(H,27,28);1H
InChIKeyRANXIRSWSJKRKK-UHFFFAOYSA-N
XLogP6.34
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
The IUPAC name of N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide (CID 70148259) is N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide.
What is the SMILES notation for N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
The canonical SMILES for N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide is C=CC(=O)Nc1ccc(-c2ccccc2NCCC(C)[Si](OCC)(OCC)OCC)cc1.I.
What is the InChIKey of N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
The InChIKey is RANXIRSWSJKRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4Si.HI/c1-6-25(28)27-22-16-14-21(15-17-22)23-12-10-11-13-24(23)26-19-18-20(5)32(29-7-2,30-8-3)31-9-4;/h6,10-17,20,26H,1,7-9,18-19H2,2-5H3,(H,27,28);1H.
What are the key properties of N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide has a molecular weight of 584.57 g/mol, XLogP of 6.34, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide is sourced from PubChem (CID 70148259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).