N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide

C17H17FN2O6 — CID 46424831

IUPACN-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2cccc(F)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C17H17FN2O6/c1-24-13-8-12(14(20(22)23)16(26-3)15(13)25-2)17(21)19-9-10-5-4-6-11(18)7-10/h4-8H,9H2,1-3H3,(H,19,21)
InChIKeyVSQDTPVWACMWGT-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.69
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 46424831) has the molecular formula C17H17FN2O6 and a molecular weight of 364.33 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID46424831
Molecular FormulaC17H17FN2O6
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC NameN-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2cccc(F)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C17H17FN2O6/c1-24-13-8-12(14(20(22)23)16(26-3)15(13)25-2)17(21)19-9-10-5-4-6-11(18)7-10/h4-8H,9H2,1-3H3,(H,19,21)
InChIKeyVSQDTPVWACMWGT-UHFFFAOYSA-N
XLogP2.69
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55893914
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 51953699
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 97249293
3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide
CID 27882769
N-[(3-fluorophenyl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 52570640
N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46654013
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 25489476

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 46424831) is N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCc2cccc(F)c2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is VSQDTPVWACMWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6/c1-24-13-8-12(14(20(22)23)16(26-3)15(13)25-2)17(21)19-9-10-5-4-6-11(18)7-10/h4-8H,9H2,1-3H3,(H,19,21).
What are the key properties of N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 364.33 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 46424831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).