N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide

C20H19N3O4 — CID 4257940

IUPACN-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C20H19N3O4/c1-12-6-7-13(2)18-17(12)11-15(20(25)22-18)8-9-21-19(24)14-4-3-5-16(10-14)23(26)27/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyHXESYGRGAGWVSY-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.03
Rot. Bonds5

About N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide

N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide (PubChem CID 4257940) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
PubChem CID4257940
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C20H19N3O4/c1-12-6-7-13(2)18-17(12)11-15(20(25)22-18)8-9-21-19(24)14-4-3-5-16(10-14)23(26)27/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyHXESYGRGAGWVSY-UHFFFAOYSA-N
XLogP3.03
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylbenzamide
CID 5017374
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3,5-dimethylbenzamide
CID 3460766
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-methylbenzamide
CID 4191562
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
CID 5050311
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-nitrobenzamide
CID 4163483
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 4989152
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[2-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylbenzamide
CID 110326259
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-ethoxynaphthalene-1-carboxamide
CID 7080101
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
(Z)-N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylprop-2-enamide
CID 16814021
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methoxybenzamide
CID 16814032

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide (CID 4257940) is N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide is Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cccc([N+](=O)[O-])c3)cc12.
What is the InChIKey of N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide?
The InChIKey is HXESYGRGAGWVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-6-7-13(2)18-17(12)11-15(20(25)22-18)8-9-21-19(24)14-4-3-5-16(10-14)23(26)27/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide?
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide has a molecular weight of 365.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 4257940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).