(Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C16H15BrN2O2 — CID 2268116

IUPAC(Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C\C(=O)NCc1cccnc1
InChIInChI=1S/C16H15BrN2O2/c1-21-15-6-5-14(17)9-13(15)4-7-16(20)19-11-12-3-2-8-18-10-12/h2-10H,11H2,1H3,(H,19,20)/b7-4-
InChIKeyHVJPBWMXIPYLKG-DAXSKMNVSA-N
MW347.21 g/mol
LogP3.18
Rot. Bonds5

About (Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 2268116) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID2268116
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name(Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C\C(=O)NCc1cccnc1
InChIInChI=1S/C16H15BrN2O2/c1-21-15-6-5-14(17)9-13(15)4-7-16(20)19-11-12-3-2-8-18-10-12/h2-10H,11H2,1H3,(H,19,20)/b7-4-
InChIKeyHVJPBWMXIPYLKG-DAXSKMNVSA-N
XLogP3.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 2268116) is (Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is COc1ccc(Br)cc1/C=C\C(=O)NCc1cccnc1.
What is the InChIKey of (Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is HVJPBWMXIPYLKG-DAXSKMNVSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-21-15-6-5-14(17)9-13(15)4-7-16(20)19-11-12-3-2-8-18-10-12/h2-10H,11H2,1H3,(H,19,20)/b7-4-.
What are the key properties of (Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 347.21 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2268116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).