(E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide

C22H19BrN2O2 — CID 46467219

IUPAC(E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C22H19BrN2O2/c23-19-7-3-5-17(13-19)10-11-22(26)25-15-18-6-4-9-21(14-18)27-16-20-8-1-2-12-24-20/h1-14H,15-16H2,(H,25,26)/b11-10+
InChIKeyBNYHLQUQYOYVBX-ZHACJKMWSA-N
MW423.31 g/mol
LogP4.75
Rot. Bonds7

About (E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 46467219) has the molecular formula C22H19BrN2O2 and a molecular weight of 423.31 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide
PubChem CID46467219
Molecular FormulaC22H19BrN2O2
Molecular Weight423.31 g/mol
Exact Mass422.06
IUPAC Name(E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C22H19BrN2O2/c23-19-7-3-5-17(13-19)10-11-22(26)25-15-18-6-4-9-21(14-18)27-16-20-8-1-2-12-24-20/h1-14H,15-16H2,(H,25,26)/b11-10+
InChIKeyBNYHLQUQYOYVBX-ZHACJKMWSA-N
XLogP4.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.75
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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Related Compounds

(E)-3-(2,6-difluorophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 98796519
(E)-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 39299939
(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2458192
5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid
CID 75134507
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55676181
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
2-(2,6-dimethylphenoxy)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 46478039
4-(methylsulfanylmethyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 55709365
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 55714430
(E)-N-[1-(3-methoxyphenyl)propan-2-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 86941732
2-(2-chlorophenoxy)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 46590568
N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 46470158

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide (CID 46467219) is (E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1cccc(Br)c1)NCc1cccc(OCc2ccccn2)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is BNYHLQUQYOYVBX-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H19BrN2O2/c23-19-7-3-5-17(13-19)10-11-22(26)25-15-18-6-4-9-21(14-18)27-16-20-8-1-2-12-24-20/h1-14H,15-16H2,(H,25,26)/b11-10+.
What are the key properties of (E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 423.31 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 46467219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).