N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide

C28H42N2O4Si — CID 54486681

IUPACN-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccccc2NCCC(C)[Si](OCCC)(OCCC)OCCC)cc1
InChIInChI=1S/C28H42N2O4Si/c1-6-20-32-35(33-21-7-2,34-22-8-3)23(5)18-19-29-27-13-11-10-12-26(27)24-14-16-25(17-15-24)30-28(31)9-4/h9-17,23,29H,4,6-8,18-22H2,1-3,5H3,(H,30,31)
InChIKeyXSUQUJVJSRALDD-UHFFFAOYSA-N
MW498.74 g/mol
LogP6.89
Rot. Bonds17

About N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide

N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide (PubChem CID 54486681) has the molecular formula C28H42N2O4Si and a molecular weight of 498.74 g/mol. Its IUPAC name is N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide
PubChem CID54486681
Molecular FormulaC28H42N2O4Si
Molecular Weight498.74 g/mol
Exact Mass498.29
IUPAC NameN-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccccc2NCCC(C)[Si](OCCC)(OCCC)OCCC)cc1
InChIInChI=1S/C28H42N2O4Si/c1-6-20-32-35(33-21-7-2,34-22-8-3)23(5)18-19-29-27-13-11-10-12-26(27)24-14-16-25(17-15-24)30-28(31)9-4/h9-17,23,29H,4,6-8,18-22H2,1-3,5H3,(H,30,31)
InChIKeyXSUQUJVJSRALDD-UHFFFAOYSA-N
XLogP6.89
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide (CID 54486681) is N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2ccccc2NCCC(C)[Si](OCCC)(OCCC)OCCC)cc1.
What is the InChIKey of N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide?
The InChIKey is XSUQUJVJSRALDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4Si/c1-6-20-32-35(33-21-7-2,34-22-8-3)23(5)18-19-29-27-13-11-10-12-26(27)24-14-16-25(17-15-24)30-28(31)9-4/h9-17,23,29H,4,6-8,18-22H2,1-3,5H3,(H,30,31).
What are the key properties of N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide?
N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide has a molecular weight of 498.74 g/mol, XLogP of 6.89, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 54486681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).