N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide

C19H22N2O5 — CID 39587833

IUPACN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide
SMILESCCOCCOCc1cccc(CNC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O5/c1-2-25-10-11-26-14-16-7-5-6-15(12-16)13-20-19(22)17-8-3-4-9-18(17)21(23)24/h3-9,12H,2,10-11,13-14H2,1H3,(H,20,22)
InChIKeyGPFCIPPAAUTRMV-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.08
Rot. Bonds10

About N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide

N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide (PubChem CID 39587833) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide
PubChem CID39587833
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC NameN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide
SMILESCCOCCOCc1cccc(CNC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O5/c1-2-25-10-11-26-14-16-7-5-6-15(12-16)13-20-19(22)17-8-3-4-9-18(17)21(23)24/h3-9,12H,2,10-11,13-14H2,1H3,(H,20,22)
InChIKeyGPFCIPPAAUTRMV-UHFFFAOYSA-N
XLogP3.08
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 39590517
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 47059253
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide
CID 39586980
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-5-methylsulfanylfuran-2-carboxamide
CID 86940542
5-(2,5-dimethylpyrrol-1-yl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 60573945
(2R)-2-amino-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 119289195
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylpent-2-enamide
CID 76868296
N-[4-(2-ethoxyethoxy)phenyl]-2-nitrobenzamide
CID 17130519
N-[2-(2-ethoxyethoxy)phenyl]-2-nitrobenzamide
CID 17134030
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide (CID 39587833) is N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide is CCOCCOCc1cccc(CNC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide?
The InChIKey is GPFCIPPAAUTRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-2-25-10-11-26-14-16-7-5-6-15(12-16)13-20-19(22)17-8-3-4-9-18(17)21(23)24/h3-9,12H,2,10-11,13-14H2,1H3,(H,20,22).
What are the key properties of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide?
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide has a molecular weight of 358.39 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 39587833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).