N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide

C25H24Br2N2O3 — CID 3616676

IUPACN-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide
SMILESCCCCN(Cc1ccccc1)C(=O)C(C(=O)c1ccc(Br)cc1)n1cc(Br)ccc1=O
InChIInChI=1S/C25H24Br2N2O3/c1-2-3-15-28(16-18-7-5-4-6-8-18)25(32)23(29-17-21(27)13-14-22(29)30)24(31)19-9-11-20(26)12-10-19/h4-14,17,23H,2-3,15-16H2,1H3
InChIKeyJUEMUYPNVSOJLQ-UHFFFAOYSA-N
MW560.29 g/mol
LogP5.63
Rot. Bonds9

About N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide

N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide (PubChem CID 3616676) has the molecular formula C25H24Br2N2O3 and a molecular weight of 560.29 g/mol. Its IUPAC name is N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide.

Molecular Properties

Compound NameN-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide
PubChem CID3616676
Molecular FormulaC25H24Br2N2O3
Molecular Weight560.29 g/mol
Exact Mass558.02
IUPAC NameN-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide
SMILESCCCCN(Cc1ccccc1)C(=O)C(C(=O)c1ccc(Br)cc1)n1cc(Br)ccc1=O
InChIInChI=1S/C25H24Br2N2O3/c1-2-3-15-28(16-18-7-5-4-6-8-18)25(32)23(29-17-21(27)13-14-22(29)30)24(31)19-9-11-20(26)12-10-19/h4-14,17,23H,2-3,15-16H2,1H3
InChIKeyJUEMUYPNVSOJLQ-UHFFFAOYSA-N
XLogP5.63
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.29
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-oxo-2-(2-oxo-1-pyridinyl)-3-phenylpropanamide
CID 7297791
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CID 51362607
N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-N-ethylacetamide
CID 112788534
N-benzyl-N-butylpropanamide
CID 12502571
4-bromo-N-butyl-N-phenylbenzamide
CID 3934058
4-bromo-N,N-dipentylbenzamide
CID 4599077
1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 3652417
N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 4009871
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 42760015
N-benzyl-2-bromo-N-hexylacetamide
CID 68872277
N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide
CID 175115302

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide?
The IUPAC name of N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide (CID 3616676) is N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide.
What is the SMILES notation for N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide?
The canonical SMILES for N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide is CCCCN(Cc1ccccc1)C(=O)C(C(=O)c1ccc(Br)cc1)n1cc(Br)ccc1=O.
What is the InChIKey of N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide?
The InChIKey is JUEMUYPNVSOJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2N2O3/c1-2-3-15-28(16-18-7-5-4-6-8-18)25(32)23(29-17-21(27)13-14-22(29)30)24(31)19-9-11-20(26)12-10-19/h4-14,17,23H,2-3,15-16H2,1H3.
What are the key properties of N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide?
N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide has a molecular weight of 560.29 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-bromophenyl)-N-butyl-3-oxopropanamide is sourced from PubChem (CID 3616676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).