(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C15H13BrN2O — CID 2458192

IUPAC(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NCc1ccncc1
InChIInChI=1S/C15H13BrN2O/c16-14-3-1-2-12(10-14)4-5-15(19)18-11-13-6-8-17-9-7-13/h1-10H,11H2,(H,18,19)/b5-4+
InChIKeyJRZARUYKCYXJKG-SNAWJCMRSA-N
MW317.19 g/mol
LogP3.17
Rot. Bonds4

About (E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 2458192) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID2458192
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NCc1ccncc1
InChIInChI=1S/C15H13BrN2O/c16-14-3-1-2-12(10-14)4-5-15(19)18-11-13-6-8-17-9-7-13/h1-10H,11H2,(H,18,19)/b5-4+
InChIKeyJRZARUYKCYXJKG-SNAWJCMRSA-N
XLogP3.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
CID 115342686
(E)-3-(3-bromophenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 7924760
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
(E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 46467219
[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride
CID 74439782
(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636560
(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
CID 83058983
(E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide
CID 164623713
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113748
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 2458192) is (E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1cccc(Br)c1)NCc1ccncc1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is JRZARUYKCYXJKG-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-14-3-1-2-12(10-14)4-5-15(19)18-11-13-6-8-17-9-7-13/h1-10H,11H2,(H,18,19)/b5-4+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 317.19 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2458192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).