1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide

C21H23BrN4O4 — CID 16961903

IUPAC1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESCC(C)NC(=O)c1cccc2c1CCCN2CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C21H23BrN4O4/c1-13(2)23-21(28)16-5-3-7-19-15(16)6-4-10-25(19)12-20(27)24-18-9-8-14(26(29)30)11-17(18)22/h3,5,7-9,11,13H,4,6,10,12H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyYJUHLADCOKJQTL-UHFFFAOYSA-N
MW475.34 g/mol
LogP3.89
Rot. Bonds6

About 1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide

1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide (PubChem CID 16961903) has the molecular formula C21H23BrN4O4 and a molecular weight of 475.34 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide.

Molecular Properties

Compound Name1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
PubChem CID16961903
Molecular FormulaC21H23BrN4O4
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC Name1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESCC(C)NC(=O)c1cccc2c1CCCN2CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C21H23BrN4O4/c1-13(2)23-21(28)16-5-3-7-19-15(16)6-4-10-25(19)12-20(27)24-18-9-8-14(26(29)30)11-17(18)22/h3,5,7-9,11,13H,4,6,10,12H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyYJUHLADCOKJQTL-UHFFFAOYSA-N
XLogP3.89
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chloroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
CID 16598332
1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
CID 16598451
N-(2-bromo-4-nitrophenyl)-2-piperidin-1-ylacetamide
CID 2946043
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
CID 16598424
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 34948033
1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
CID 17454682
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
N-ethyl-3-[[2-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]benzamide
CID 71908904
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
1-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
CID 16598588
2-[(3-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4945339

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide?
The IUPAC name of 1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide (CID 16961903) is 1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide.
What is the SMILES notation for 1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide?
The canonical SMILES for 1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide is CC(C)NC(=O)c1cccc2c1CCCN2CC(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide?
The InChIKey is YJUHLADCOKJQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O4/c1-13(2)23-21(28)16-5-3-7-19-15(16)6-4-10-25(19)12-20(27)24-18-9-8-14(26(29)30)11-17(18)22/h3,5,7-9,11,13H,4,6,10,12H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide?
1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide is sourced from PubChem (CID 16961903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).