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

C27H41IN2O4Si — CID 70149228

IUPACN-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
SMILESC=CC(=O)Nc1ccc(-c2ccccc2NCCC[Si](OCCC)(OCCC)OCCC)cc1.I
InChIInChI=1S/C27H40N2O4Si.HI/c1-5-19-31-34(32-20-6-2,33-21-7-3)22-11-18-28-26-13-10-9-12-25(26)23-14-16-24(17-15-23)29-27(30)8-4;/h8-10,12-17,28H,4-7,11,18-22H2,1-3H3,(H,29,30);1H
InChIKeyVVZXKVBIYVMIAG-UHFFFAOYSA-N
MW612.63 g/mol
LogP7.12
Rot. Bonds17

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

N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide (PubChem CID 70149228) has the molecular formula C27H41IN2O4Si and a molecular weight of 612.63 g/mol. Its IUPAC name is N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
PubChem CID70149228
Molecular FormulaC27H41IN2O4Si
Molecular Weight612.63 g/mol
Exact Mass612.19
IUPAC NameN-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
SMILESC=CC(=O)Nc1ccc(-c2ccccc2NCCC[Si](OCCC)(OCCC)OCCC)cc1.I
InChIInChI=1S/C27H40N2O4Si.HI/c1-5-19-31-34(32-20-6-2,33-21-7-3)22-11-18-28-26-13-10-9-12-25(26)23-14-16-24(17-15-23)29-27(30)8-4;/h8-10,12-17,28H,4-7,11,18-22H2,1-3H3,(H,29,30);1H
InChIKeyVVZXKVBIYVMIAG-UHFFFAOYSA-N
XLogP7.12
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 57.12
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-tripropoxysilylbutylamino)phenyl]phenyl]prop-2-enamide
CID 54486681
2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
CID 70148443
N-[4-[2-(3-triethoxysilylbutylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
CID 70148259
N-(2-tridecylphenyl)prop-2-enamide
CID 175316873
tert-butyl N-[3-(2-phenylanilino)propyl]carbamate
CID 113269142
1-N,2-N-bis(3-trimethoxysilylpropyl)benzene-1,2-diamine
CID 19877439
N-[4-(4-amino-1-phenyl-2-triethoxysilylbutyl)phenyl]prop-2-enamide;hydroiodide
CID 70148261
N-[4-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethyl]phenyl]prop-2-enamide
CID 166421133
N-phenyl-4-triethoxysilylbutanamide
CID 150591248
N-(4-pyrimidin-5-ylphenyl)prop-2-enamide
CID 166406957
[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138
N-(2-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403508

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
The IUPAC name of N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide (CID 70149228) is N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide.
What is the SMILES notation for N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
The canonical SMILES for N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide is C=CC(=O)Nc1ccc(-c2ccccc2NCCC[Si](OCCC)(OCCC)OCCC)cc1.I.
What is the InChIKey of N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
The InChIKey is VVZXKVBIYVMIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4Si.HI/c1-5-19-31-34(32-20-6-2,33-21-7-3)22-11-18-28-26-13-10-9-12-25(26)23-14-16-24(17-15-23)29-27(30)8-4;/h8-10,12-17,28H,4-7,11,18-22H2,1-3H3,(H,29,30);1H.
What are the key properties of N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide?
N-[4-[2-(3-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide has a molecular weight of 612.63 g/mol, XLogP of 7.12, 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-tripropoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide is sourced from PubChem (CID 70149228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).