N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide

C20H21FN4O5 — CID 24686723

IUPACN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H21FN4O5/c1-23(13-19(26)22-15-4-2-14(21)3-5-15)20(27)17-12-16(25(28)29)6-7-18(17)24-8-10-30-11-9-24/h2-7,12H,8-11,13H2,1H3,(H,22,26)
InChIKeyCJSCXRIYHDMSAK-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.28
Rot. Bonds6

About N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide

N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 24686723) has the molecular formula C20H21FN4O5 and a molecular weight of 416.41 g/mol. Its IUPAC name is N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID24686723
Molecular FormulaC20H21FN4O5
Molecular Weight416.41 g/mol
Exact Mass416.15
IUPAC NameN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H21FN4O5/c1-23(13-19(26)22-15-4-2-14(21)3-5-15)20(27)17-12-16(25(28)29)6-7-18(17)24-8-10-30-11-9-24/h2-7,12H,8-11,13H2,1H3,(H,22,26)
InChIKeyCJSCXRIYHDMSAK-UHFFFAOYSA-N
XLogP2.28
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(4-methylpiperidin-1-yl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-5-nitrobenzamide
CID 55328483
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 24978691
N-[(2-fluorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 30253381
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 27788198
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542086
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 18075404
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
N-[(3-chlorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 18080018

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide (CID 24686723) is N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is CJSCXRIYHDMSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O5/c1-23(13-19(26)22-15-4-2-14(21)3-5-15)20(27)17-12-16(25(28)29)6-7-18(17)24-8-10-30-11-9-24/h2-7,12H,8-11,13H2,1H3,(H,22,26).
What are the key properties of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 416.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 24686723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).