2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide

C25H37BrN2O4Si — CID 18920589

IUPAC2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide
SMILESBr.C=C(C)C(=O)Nc1ccc(N(CCC[Si](OCC)(OCC)OCC)c2ccccc2)cc1
InChIInChI=1S/C25H36N2O4Si.BrH/c1-6-29-32(30-7-2,31-8-3)20-12-19-27(23-13-10-9-11-14-23)24-17-15-22(16-18-24)26-25(28)21(4)5;/h9-11,13-18H,4,6-8,12,19-20H2,1-3,5H3,(H,26,28);1H
InChIKeyMYLXDPOIXPWAHX-UHFFFAOYSA-N
MW537.57 g/mol
LogP6.36
Rot. Bonds14

About 2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide

2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide (PubChem CID 18920589) has the molecular formula C25H37BrN2O4Si and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide.

Molecular Properties

Compound Name2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide
PubChem CID18920589
Molecular FormulaC25H37BrN2O4Si
Molecular Weight537.57 g/mol
Exact Mass536.17
IUPAC Name2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide
SMILESBr.C=C(C)C(=O)Nc1ccc(N(CCC[Si](OCC)(OCC)OCC)c2ccccc2)cc1
InChIInChI=1S/C25H36N2O4Si.BrH/c1-6-29-32(30-7-2,31-8-3)20-12-19-27(23-13-10-9-11-14-23)24-17-15-22(16-18-24)26-25(28)21(4)5;/h9-11,13-18H,4,6-8,12,19-20H2,1-3,5H3,(H,26,28);1H
InChIKeyMYLXDPOIXPWAHX-UHFFFAOYSA-N
XLogP6.36
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide
CID 18920593
2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
CID 70148443
N-[4-[N-acetyl-4-(N-acetylanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 101072014
2-methyl-N-[2-(N-phenylanilino)ethyl]prop-2-enamide
CID 68579167
N-phenyl-4-triethoxysilylbutanamide
CID 150591248
1-ethyl-1-phenyl-3-(3-triethoxysilylpropyl)urea
CID 91387423
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide
CID 58058801
[4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate
CID 159540194
2-methyl-N-(6-triethoxysilylhexyl)prop-2-enamide
CID 58330356
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide?
The IUPAC name of 2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide (CID 18920589) is 2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide.
What is the SMILES notation for 2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide?
The canonical SMILES for 2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide is Br.C=C(C)C(=O)Nc1ccc(N(CCC[Si](OCC)(OCC)OCC)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide?
The InChIKey is MYLXDPOIXPWAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4Si.BrH/c1-6-29-32(30-7-2,31-8-3)20-12-19-27(23-13-10-9-11-14-23)24-17-15-22(16-18-24)26-25(28)21(4)5;/h9-11,13-18H,4,6-8,12,19-20H2,1-3,5H3,(H,26,28);1H.
What are the key properties of 2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide?
2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide has a molecular weight of 537.57 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide is sourced from PubChem (CID 18920589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).