N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide

C20H20F2N4O5 — CID 24982594

IUPACN-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20F2N4O5/c1-2-25(12-17(27)24-19-15(21)4-3-5-16(19)22)18(28)10-11-23-20(29)13-6-8-14(9-7-13)26(30)31/h3-9H,2,10-12H2,1H3,(H,23,29)(H,24,27)
InChIKeyRNJBKOYUOFJZAB-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.48
Rot. Bonds9

About N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide

N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 24982594) has the molecular formula C20H20F2N4O5 and a molecular weight of 434.40 g/mol. Its IUPAC name is N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID24982594
Molecular FormulaC20H20F2N4O5
Molecular Weight434.40 g/mol
Exact Mass434.14
IUPAC NameN-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20F2N4O5/c1-2-25(12-17(27)24-19-15(21)4-3-5-16(19)22)18(28)10-11-23-20(29)13-6-8-14(9-7-13)26(30)31/h3-9H,2,10-12H2,1H3,(H,23,29)(H,24,27)
InChIKeyRNJBKOYUOFJZAB-UHFFFAOYSA-N
XLogP2.48
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.48
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

N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 38563756
4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide
CID 24981133
3-amino-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylpropanamide
CID 119266607
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462
ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 38564020
N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9440821
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-phenoxybutanamide
CID 25161505
2-[2-methoxyethyl-[3-[(4-nitrobenzoyl)amino]propanoyl]amino]acetic acid
CID 119188821
N,N-diethyl-3-(4-nitroanilino)propanamide
CID 60925954
N-[2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-3-(difluoromethoxy)benzamide
CID 30794603
N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
CID 4850051
N-[2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 38370231

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide (CID 24982594) is N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide is CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is RNJBKOYUOFJZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O5/c1-2-25(12-17(27)24-19-15(21)4-3-5-16(19)22)18(28)10-11-23-20(29)13-6-8-14(9-7-13)26(30)31/h3-9H,2,10-12H2,1H3,(H,23,29)(H,24,27).
What are the key properties of N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 434.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 24982594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).