4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline

C26H30BN3O3 — CID 174072105

IUPAC4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline
SMILESCOc1ccc(/C=C/c2ccc(NCc3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cc2)nc1
InChIInChI=1S/C26H30BN3O3/c1-25(2)26(3,4)33-27(32-25)20-9-13-23(28-16-20)17-29-21-10-6-19(7-11-21)8-12-22-14-15-24(31-5)18-30-22/h6-16,18,29H,17H2,1-5H3/b12-8+
InChIKeyGFYBUSAPEBJCPH-XYOKQWHBSA-N
MW443.36 g/mol
LogP4.57
Rot. Bonds7

About 4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline

4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline (PubChem CID 174072105) has the molecular formula C26H30BN3O3 and a molecular weight of 443.36 g/mol. Its IUPAC name is 4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline
PubChem CID174072105
Molecular FormulaC26H30BN3O3
Molecular Weight443.36 g/mol
Exact Mass443.24
IUPAC Name4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline
SMILESCOc1ccc(/C=C/c2ccc(NCc3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cc2)nc1
InChIInChI=1S/C26H30BN3O3/c1-25(2)26(3,4)33-27(32-25)20-9-13-23(28-16-20)17-29-21-10-6-19(7-11-21)8-12-22-14-15-24(31-5)18-30-22/h6-16,18,29H,17H2,1-5H3/b12-8+
InChIKeyGFYBUSAPEBJCPH-XYOKQWHBSA-N
XLogP4.57
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]prop-2-en-1-ol
CID 169454216
6-[(4-methoxyanilino)methyl]pyridin-3-amine
CID 105486831
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 42614613
tert-butyl N-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]carbamate
CID 123299559
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
CID 90304250
2-[4-(3-chloroprop-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169478276
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal
CID 174097636
3-(5-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802857

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline?
The IUPAC name of 4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline (CID 174072105) is 4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline.
What is the SMILES notation for 4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline?
The canonical SMILES for 4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline is COc1ccc(/C=C/c2ccc(NCc3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cc2)nc1.
What is the InChIKey of 4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline?
The InChIKey is GFYBUSAPEBJCPH-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H30BN3O3/c1-25(2)26(3,4)33-27(32-25)20-9-13-23(28-16-20)17-29-21-10-6-19(7-11-21)8-12-22-14-15-24(31-5)18-30-22/h6-16,18,29H,17H2,1-5H3/b12-8+.
What are the key properties of 4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline?
4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline has a molecular weight of 443.36 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 174072105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).