N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide

C17H17N3O6 — CID 27756991

IUPACN-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
SMILESCOc1ccccc1CCNC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O6/c1-11-14(19(22)23)9-13(10-15(11)20(24)25)17(21)18-8-7-12-5-3-4-6-16(12)26-2/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)
InChIKeyCQYBGPOXWJAENN-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.79
Rot. Bonds7

About N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide

N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 27756991) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
PubChem CID27756991
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
SMILESCOc1ccccc1CCNC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O6/c1-11-14(19(22)23)9-13(10-15(11)20(24)25)17(21)18-8-7-12-5-3-4-6-16(12)26-2/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)
InChIKeyCQYBGPOXWJAENN-UHFFFAOYSA-N
XLogP2.79
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.79
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-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
2-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079905
3,4-diethoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 31115214
N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 17427984
N-[2-(2-methoxyphenyl)ethyl]-2,3-dimethylbenzamide
CID 26778040
3-N-benzyl-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109054096
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 31115342
N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27824435
3-bromo-4-ethoxy-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 26181168
2-(3,4-dimethylphenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 8911158
4-benzamido-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 55534844
2-amino-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 106262018

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide (CID 27756991) is N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide is COc1ccccc1CCNC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is CQYBGPOXWJAENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-11-14(19(22)23)9-13(10-15(11)20(24)25)17(21)18-8-7-12-5-3-4-6-16(12)26-2/h3-6,9-10H,7-8H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 359.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 27756991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).