2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide

C16H16FN3O3 — CID 87020741

IUPAC2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c1-18-16(21)14-9-13(20(22)23)7-8-15(14)19(2)10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyULBPWLWSCZZYOI-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.73
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide

2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide (PubChem CID 87020741) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
PubChem CID87020741
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c1-18-16(21)14-9-13(20(22)23)7-8-15(14)19(2)10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyULBPWLWSCZZYOI-UHFFFAOYSA-N
XLogP2.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 133431053
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide
CID 87021168
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 174970161
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide
CID 42747594
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 60553619
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9252111
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
2-[benzyl(methyl)amino]-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7389968
2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide
CID 87020745

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide (CID 87020741) is 2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide?
The InChIKey is ULBPWLWSCZZYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-18-16(21)14-9-13(20(22)23)7-8-15(14)19(2)10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3,(H,18,21).
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide?
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide has a molecular weight of 317.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 87020741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).