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

C17H19N3O4 — CID 46415800

IUPACN-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(COC)cc1
InChIInChI=1S/C17H19N3O4/c1-18-16-8-7-14(20(22)23)9-15(16)17(21)19-10-12-3-5-13(6-4-12)11-24-2/h3-9,18H,10-11H2,1-2H3,(H,19,21)
InChIKeyXPGQVESCOKNMQR-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.71
Rot. Bonds7

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

N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide (PubChem CID 46415800) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
PubChem CID46415800
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(COC)cc1
InChIInChI=1S/C17H19N3O4/c1-18-16-8-7-14(20(22)23)9-15(16)17(21)19-10-12-3-5-13(6-4-12)11-24-2/h3-9,18H,10-11H2,1-2H3,(H,19,21)
InChIKeyXPGQVESCOKNMQR-UHFFFAOYSA-N
XLogP2.71
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
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

N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55839436
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
2-(methylamino)-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60972399
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 47787642
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
2-(methylamino)-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63822125
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
N-[[2-(methanesulfonamido)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46476318

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide (CID 46415800) is N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(COC)cc1.
What is the InChIKey of N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
The InChIKey is XPGQVESCOKNMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-18-16-8-7-14(20(22)23)9-15(16)17(21)19-10-12-3-5-13(6-4-12)11-24-2/h3-9,18H,10-11H2,1-2H3,(H,19,21).
What are the key properties of N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 46415800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).