N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide

C21H17BrN2O2 — CID 5194201

IUPACN-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide
SMILESO=C(NCc1ccccc1)C(=Cc1cccc(Br)c1)n1ccccc1=O
InChIInChI=1S/C21H17BrN2O2/c22-18-10-6-9-17(13-18)14-19(24-12-5-4-11-20(24)25)21(26)23-15-16-7-2-1-3-8-16/h1-14H,15H2,(H,23,26)
InChIKeyYPUHNWARBKUJGT-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.93
Rot. Bonds5

About N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide

N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide (PubChem CID 5194201) has the molecular formula C21H17BrN2O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide
PubChem CID5194201
Molecular FormulaC21H17BrN2O2
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC NameN-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide
SMILESO=C(NCc1ccccc1)C(=Cc1cccc(Br)c1)n1ccccc1=O
InChIInChI=1S/C21H17BrN2O2/c22-18-10-6-9-17(13-18)14-19(24-12-5-4-11-20(24)25)21(26)23-15-16-7-2-1-3-8-16/h1-14H,15H2,(H,23,26)
InChIKeyYPUHNWARBKUJGT-UHFFFAOYSA-N
XLogP3.93
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.93
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-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)-N-(2-phenylethyl)prop-2-enamide
CID 25246733
3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 3584852
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide
CID 6072315
(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 67317624
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 4009871
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-bromophenyl)methyl]urea
CID 108907130
(Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide
CID 60553199
(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2270603
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2458192

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide?
The IUPAC name of N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide (CID 5194201) is N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide.
What is the SMILES notation for N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide?
The canonical SMILES for N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide is O=C(NCc1ccccc1)C(=Cc1cccc(Br)c1)n1ccccc1=O.
What is the InChIKey of N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide?
The InChIKey is YPUHNWARBKUJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2/c22-18-10-6-9-17(13-18)14-19(24-12-5-4-11-20(24)25)21(26)23-15-16-7-2-1-3-8-16/h1-14H,15H2,(H,23,26).
What are the key properties of N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide?
N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide has a molecular weight of 409.28 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)prop-2-enamide is sourced from PubChem (CID 5194201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).