2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide

C16H16FN3O4 — CID 87020986

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(OC)c(F)c1
InChIInChI=1S/C16H16FN3O4/c1-18-16(21)12-8-11(20(22)23)4-5-14(12)19-9-10-3-6-15(24-2)13(17)7-10/h3-8,19H,9H2,1-2H3,(H,18,21)
InChIKeyNHSBERIZWSZRDX-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.71
Rot. Bonds6

About 2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide

2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide (PubChem CID 87020986) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
PubChem CID87020986
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(OC)c(F)c1
InChIInChI=1S/C16H16FN3O4/c1-18-16(21)12-8-11(20(22)23)4-5-14(12)19-9-10-3-6-15(24-2)13(17)7-10/h3-8,19H,9H2,1-2H3,(H,18,21)
InChIKeyNHSBERIZWSZRDX-UHFFFAOYSA-N
XLogP2.71
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.71
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

2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 86938923
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide
CID 87021113
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
CID 22467557
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7547883

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide (CID 87020986) is 2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(OC)c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide?
The InChIKey is NHSBERIZWSZRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-18-16(21)12-8-11(20(22)23)4-5-14(12)19-9-10-3-6-15(24-2)13(17)7-10/h3-8,19H,9H2,1-2H3,(H,18,21).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide?
2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide has a molecular weight of 333.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 87020986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).