tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate

C19H21BrN2O2 — CID 54591683

IUPACtert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(Br)nc2)cc1
InChIInChI=1S/C19H21BrN2O2/c1-19(2,3)24-18(23)22(4)16-10-7-14(8-11-16)5-6-15-9-12-17(20)21-13-15/h5-13H,1-4H3/b6-5+
InChIKeyXMFFVSSZWKZADL-AATRIKPKSA-N
MW389.29 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate (PubChem CID 54591683) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate
PubChem CID54591683
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Nametert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(Br)nc2)cc1
InChIInChI=1S/C19H21BrN2O2/c1-19(2,3)24-18(23)22(4)16-10-7-14(8-11-16)5-6-15-9-12-17(20)21-13-15/h5-13H,1-4H3/b6-5+
InChIKeyXMFFVSSZWKZADL-AATRIKPKSA-N
XLogP5.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate (CID 54591683) is tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(Br)nc2)cc1.
What is the InChIKey of tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate?
The InChIKey is XMFFVSSZWKZADL-AATRIKPKSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-19(2,3)24-18(23)22(4)16-10-7-14(8-11-16)5-6-15-9-12-17(20)21-13-15/h5-13H,1-4H3/b6-5+.
What are the key properties of tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate has a molecular weight of 389.29 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 54591683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).