N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide

C17H16FN3O4 — CID 7751857

IUPACN-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide
SMILESCc1cc(F)ccc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16FN3O4/c1-11-10-13(18)4-7-15(11)20-16(22)8-9-19-17(23)12-2-5-14(6-3-12)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,23)(H,20,22)
InChIKeyKVLNKDRKKGHQFK-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.80
Rot. Bonds6

About N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide

N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide (PubChem CID 7751857) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide
PubChem CID7751857
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC NameN-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide
SMILESCc1cc(F)ccc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16FN3O4/c1-11-10-13(18)4-7-15(11)20-16(22)8-9-19-17(23)12-2-5-14(6-3-12)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,23)(H,20,22)
InChIKeyKVLNKDRKKGHQFK-UHFFFAOYSA-N
XLogP2.80
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.80
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-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
CID 4794523
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2665844
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
N-(2,4-dimethylphenyl)-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3505980
2-(4-fluoro-2-methylanilino)-N-(4-nitrophenyl)acetamide
CID 9106237
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9440821
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide
CID 5089227
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide (CID 7751857) is N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide is Cc1cc(F)ccc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is KVLNKDRKKGHQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c1-11-10-13(18)4-7-15(11)20-16(22)8-9-19-17(23)12-2-5-14(6-3-12)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,23)(H,20,22).
What are the key properties of N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide?
N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 345.33 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 7751857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).