3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C20H16BrN3O3 — CID 5347309

IUPAC3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccco1)/C(=C/c1cccnc1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H16BrN3O3/c21-16-6-1-5-15(11-16)19(25)24-18(10-14-4-2-8-22-12-14)20(26)23-13-17-7-3-9-27-17/h1-12H,13H2,(H,23,26)(H,24,25)/b18-10-
InChIKeyCFDZIYHZSQBIHN-ZDLGFXPLSA-N
MW426.27 g/mol
LogP3.52
Rot. Bonds6

About 3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 5347309) has the molecular formula C20H16BrN3O3 and a molecular weight of 426.27 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
PubChem CID5347309
Molecular FormulaC20H16BrN3O3
Molecular Weight426.27 g/mol
Exact Mass425.04
IUPAC Name3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccco1)/C(=C/c1cccnc1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H16BrN3O3/c21-16-6-1-5-15(11-16)19(25)24-18(10-14-4-2-8-22-12-14)20(26)23-13-17-7-3-9-27-17/h1-12H,13H2,(H,23,26)(H,24,25)/b18-10-
InChIKeyCFDZIYHZSQBIHN-ZDLGFXPLSA-N
XLogP3.52
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{2-Furan-2-yl-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 2874943
N-{2-Furan-2-yl-1-[(pyridin-2-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5765254
N-[(1Z)-1-(furan-2-yl)-3-oxo-3-{[2-(pyridin-2-yl)ethyl]amino}prop-1-en-2-yl]benzamide
CID 5765256
N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 3196508
5-bromo-N-pyridin-3-yl-1-benzofuran-2-carboxamide
CID 2988174
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180466
N-[1-[(4-bromoanilino)-oxomethyl]cyclohexyl]-N-(2-furanylmethyl)-2-pyridinecarboxamide
CID 1282817
[5-(4-Bromo-phenyl)-furan-2-ylmethyl]-pyridin-2-ylmethyl-amine
CID 6462633
N-[2-(5-methyl-2-furyl)-1-({[2-(2-pyridinyl)ethyl]amino}carbonyl)vinyl]benzamide
CID 11840058
N-(4-{[(2-pyridinylmethyl)amino]carbonyl}phenyl)-2-furamide
CID 839474
N-{2-Furan-2-yl-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-4-methoxy-benzamide
CID 15945090
(4-Fluoro-4-{[(5-methyl-pyridin-2-ylmethyl)-amino]-methyl}-piperidin-1-yl)-furan-2-yl-methanone
CID 42606459

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 5347309) is 3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(NCc1ccco1)/C(=C/c1cccnc1)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is CFDZIYHZSQBIHN-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H16BrN3O3/c21-16-6-1-5-15(11-16)19(25)24-18(10-14-4-2-8-22-12-14)20(26)23-13-17-7-3-9-27-17/h1-12H,13H2,(H,23,26)(H,24,25)/b18-10-.
What are the key properties of 3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 426.27 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5347309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).