N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide

C21H23N3O4 — CID 16926964

IUPACN-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide
SMILESCCCCN1C(=O)CCc2cc(NC(=O)c3cccc([N+](=O)[O-])c3C)ccc21
InChIInChI=1S/C21H23N3O4/c1-3-4-12-23-19-10-9-16(13-15(19)8-11-20(23)25)22-21(26)17-6-5-7-18(14(17)2)24(27)28/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,22,26)
InChIKeyNEXNKCPXRINEBT-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.23
Rot. Bonds6

About N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide

N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide (PubChem CID 16926964) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide
PubChem CID16926964
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide
SMILESCCCCN1C(=O)CCc2cc(NC(=O)c3cccc([N+](=O)[O-])c3C)ccc21
InChIInChI=1S/C21H23N3O4/c1-3-4-12-23-19-10-9-16(13-15(19)8-11-20(23)25)22-21(26)17-6-5-7-18(14(17)2)24(27)28/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,22,26)
InChIKeyNEXNKCPXRINEBT-UHFFFAOYSA-N
XLogP4.23
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(1-acetyl-2,3-dihydroindol-5-yl)-2-methyl-3-nitrobenzamide
CID 42423999
N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanamide
CID 16926947
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2,6-dimethoxy-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)benzamide
CID 16926742
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-nitrobenzamide
CID 40946921
1-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-(4-chlorophenyl)urea
CID 30376690
N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-2-phenoxybenzamide
CID 16926746
3,5-dimethyl-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)benzamide
CID 16926766
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide
CID 86818262
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
3-fluoro-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)pyridine-4-carboxamide
CID 75515505

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide (CID 16926964) is N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide is CCCCN1C(=O)CCc2cc(NC(=O)c3cccc([N+](=O)[O-])c3C)ccc21.
What is the InChIKey of N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is NEXNKCPXRINEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-4-12-23-19-10-9-16(13-15(19)8-11-20(23)25)22-21(26)17-6-5-7-18(14(17)2)24(27)28/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,22,26).
What are the key properties of N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide?
N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 381.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 16926964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).