N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide

C22H18BrN3O2 — CID 2858615

IUPACN-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2cccnc2)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrN3O2/c1-15-4-6-17(7-5-15)21(27)26-20(13-16-3-2-12-24-14-16)22(28)25-19-10-8-18(23)9-11-19/h2-14H,1H3,(H,25,28)(H,26,27)
InChIKeyIPVHRQPGBHUFPH-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.56
Rot. Bonds5

About N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide

N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2858615) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2858615
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC NameN-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2cccnc2)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrN3O2/c1-15-4-6-17(7-5-15)21(27)26-20(13-16-3-2-12-24-14-16)22(28)25-19-10-8-18(23)9-11-19/h2-14H,1H3,(H,25,28)(H,26,27)
InChIKeyIPVHRQPGBHUFPH-UHFFFAOYSA-N
XLogP4.56
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[(Z)-3-oxo-3-[4-[(E)-3-phenylprop-2-enoyl]anilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787783
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787818
N-[3-(2-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
CID 2858995
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 6109314
N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 4015471
N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6385443
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 1050879
N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787803

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide (CID 2858615) is N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2cccnc2)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is IPVHRQPGBHUFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c1-15-4-6-17(7-5-15)21(27)26-20(13-16-3-2-12-24-14-16)22(28)25-19-10-8-18(23)9-11-19/h2-14H,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide?
N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 436.31 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2858615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).