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

C26H39BrN2O4Si — CID 18920593

IUPAC2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide
SMILESBr.C=C(C)C(=O)Nc1ccc(N(CCC(C)[Si](OCC)(OCC)OCC)c2ccccc2)cc1
InChIInChI=1S/C26H38N2O4Si.BrH/c1-7-30-33(31-8-2,32-9-3)22(6)19-20-28(24-13-11-10-12-14-24)25-17-15-23(16-18-25)27-26(29)21(4)5;/h10-18,22H,4,7-9,19-20H2,1-3,5-6H3,(H,27,29);1H
InChIKeyPUDVHYVQOLKCRC-UHFFFAOYSA-N
MW551.60 g/mol
LogP6.75
Rot. Bonds14

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

2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide (PubChem CID 18920593) has the molecular formula C26H39BrN2O4Si and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide.

Molecular Properties

Compound Name2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide
PubChem CID18920593
Molecular FormulaC26H39BrN2O4Si
Molecular Weight551.60 g/mol
Exact Mass550.19
IUPAC Name2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide
SMILESBr.C=C(C)C(=O)Nc1ccc(N(CCC(C)[Si](OCC)(OCC)OCC)c2ccccc2)cc1
InChIInChI=1S/C26H38N2O4Si.BrH/c1-7-30-33(31-8-2,32-9-3)22(6)19-20-28(24-13-11-10-12-14-24)25-17-15-23(16-18-25)27-26(29)21(4)5;/h10-18,22H,4,7-9,19-20H2,1-3,5-6H3,(H,27,29);1H
InChIKeyPUDVHYVQOLKCRC-UHFFFAOYSA-N
XLogP6.75
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 56.75
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-triethoxysilylpropyl)anilino]phenyl]prop-2-enamide;hydrobromide
CID 18920589
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-[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
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
2-methyl-N-phenylprop-2-enamide;styrene
CID 70398128
4-triethoxysilylpentyl 2-methylprop-2-enoate
CID 87402271
N-(2-ethylphenyl)-2-methylprop-2-enamide
CID 54544779
3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid
CID 23561542
2-methyl-N-[4-[2-(3-triethoxysilylpropylamino)phenyl]phenyl]prop-2-enamide;hydroiodide
CID 70148443
2-chloro-N-[4-(N-ethylanilino)phenyl]acetamide
CID 11369740

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide?
The IUPAC name of 2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide (CID 18920593) is 2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide.
What is the SMILES notation for 2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide?
The canonical SMILES for 2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide is Br.C=C(C)C(=O)Nc1ccc(N(CCC(C)[Si](OCC)(OCC)OCC)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide?
The InChIKey is PUDVHYVQOLKCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4Si.BrH/c1-7-30-33(31-8-2,32-9-3)22(6)19-20-28(24-13-11-10-12-14-24)25-17-15-23(16-18-25)27-26(29)21(4)5;/h10-18,22H,4,7-9,19-20H2,1-3,5-6H3,(H,27,29);1H.
What are the key properties of 2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide?
2-methyl-N-[4-[N-(3-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide has a molecular weight of 551.60 g/mol, XLogP of 6.75, 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-triethoxysilylbutyl)anilino]phenyl]prop-2-enamide;hydrobromide is sourced from PubChem (CID 18920593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).