N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide

C21H17BrN2O3 — CID 4009871

IUPACN-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
SMILESO=C(NCc1ccccc1)C(C(=O)c1ccc(Br)cc1)n1ccccc1=O
InChIInChI=1S/C21H17BrN2O3/c22-17-11-9-16(10-12-17)20(26)19(24-13-5-4-8-18(24)25)21(27)23-14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H,23,27)
InChIKeyMMRBYPYGHHYSLW-UHFFFAOYSA-N
MW425.28 g/mol
LogP3.35
Rot. Bonds6

About N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide

N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide (PubChem CID 4009871) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
PubChem CID4009871
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC NameN-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
SMILESO=C(NCc1ccccc1)C(C(=O)c1ccc(Br)cc1)n1ccccc1=O
InChIInChI=1S/C21H17BrN2O3/c22-17-11-9-16(10-12-17)20(26)19(24-13-5-4-8-18(24)25)21(27)23-14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H,23,27)
InChIKeyMMRBYPYGHHYSLW-UHFFFAOYSA-N
XLogP3.35
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide?
The IUPAC name of N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide (CID 4009871) is N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide.
What is the SMILES notation for N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide?
The canonical SMILES for N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide is O=C(NCc1ccccc1)C(C(=O)c1ccc(Br)cc1)n1ccccc1=O.
What is the InChIKey of N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide?
The InChIKey is MMRBYPYGHHYSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c22-17-11-9-16(10-12-17)20(26)19(24-13-5-4-8-18(24)25)21(27)23-14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H,23,27).
What are the key properties of N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide?
N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide has a molecular weight of 425.28 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide is sourced from PubChem (CID 4009871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).