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

C25H37IN2O4Si — CID 70148443

IUPAC2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
SMILESC=C(C)C(=O)Nc1ccc(-c2ccccc2NCCC[Si](OCC)(OCC)OCC)cc1.I
InChIInChI=1S/C25H36N2O4Si.HI/c1-6-29-32(30-7-2,31-8-3)19-11-18-26-24-13-10-9-12-23(24)21-14-16-22(17-15-21)27-25(28)20(4)5;/h9-10,12-17,26H,4,6-8,11,18-19H2,1-3,5H3,(H,27,28);1H
InChIKeyJZORCBTXFVBRKK-UHFFFAOYSA-N
MW584.57 g/mol
LogP6.34
Rot. Bonds14

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

2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide (PubChem CID 70148443) has the molecular formula C25H37IN2O4Si and a molecular weight of 584.57 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
PubChem CID70148443
Molecular FormulaC25H37IN2O4Si
Molecular Weight584.57 g/mol
Exact Mass584.16
IUPAC Name2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
SMILESC=C(C)C(=O)Nc1ccc(-c2ccccc2NCCC[Si](OCC)(OCC)OCC)cc1.I
InChIInChI=1S/C25H36N2O4Si.HI/c1-6-29-32(30-7-2,31-8-3)19-11-18-26-24-13-10-9-12-23(24)21-14-16-22(17-15-21)27-25(28)20(4)5;/h9-10,12-17,26H,4,6-8,11,18-19H2,1-3,5H3,(H,27,28);1H
InChIKeyJZORCBTXFVBRKK-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
CID 70149228
2-methyl-N-[4-[N-(3-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide
CID 18920589
N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
CID 70148259
2-methyl-N-(6-triethoxysilylhexyl)prop-2-enamide
CID 58330356
N-phenyl-4-triethoxysilylbutanamide
CID 150591248
N-[4-[2-(3-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide
CID 54486681
4-(3-triethoxysilylpropylcarbamoylamino)-N-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]benzamide
CID 155657712
2-methyl-N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide
CID 17171765
N'-(4-phenyldiazenylphenyl)-N-(3-triethoxysilylpropyl)pentanediamide
CID 102049363
tert-butyl N-[3-(2-phenylanilino)propyl]carbamate
CID 113269142
N-[3-[[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl(diethoxy)silyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-diethoxysilyl]propyl]aniline
CID 171623543
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
The IUPAC name of 2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide (CID 70148443) is 2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide is C=C(C)C(=O)Nc1ccc(-c2ccccc2NCCC[Si](OCC)(OCC)OCC)cc1.I.
What is the InChIKey of 2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
The InChIKey is JZORCBTXFVBRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4Si.HI/c1-6-29-32(30-7-2,31-8-3)19-11-18-26-24-13-10-9-12-23(24)21-14-16-22(17-15-21)27-25(28)20(4)5;/h9-10,12-17,26H,4,6-8,11,18-19H2,1-3,5H3,(H,27,28);1H.
What are the key properties of 2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)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 2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide is sourced from PubChem (CID 70148443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).