4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide

C18H21N3O3 — CID 119440638

IUPAC4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide
SMILESCCNCc1ccccc1NC(=O)c1ccc(CC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O3/c1-3-13-9-10-14(11-17(13)21(23)24)18(22)20-16-8-6-5-7-15(16)12-19-4-2/h5-11,19H,3-4,12H2,1-2H3,(H,20,22)
InChIKeyZIFFAVDYQYTWMQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.52
Rot. Bonds7

About 4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide

4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide (PubChem CID 119440638) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide
PubChem CID119440638
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide
SMILESCCNCc1ccccc1NC(=O)c1ccc(CC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O3/c1-3-13-9-10-14(11-17(13)21(23)24)18(22)20-16-8-6-5-7-15(16)12-19-4-2/h5-11,19H,3-4,12H2,1-2H3,(H,20,22)
InChIKeyZIFFAVDYQYTWMQ-UHFFFAOYSA-N
XLogP3.52
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 119439963
N-[2-(ethylaminomethyl)phenyl]-3,4-dimethylbenzamide;hydrochloride
CID 119440699
4-acetyl-N-[2-(ethylaminomethyl)phenyl]benzamide;hydrochloride
CID 86779920
N-[2-(ethylaminomethyl)phenyl]-3,5-dimethylbenzamide
CID 43601336
3,4-diethoxy-N-[2-(ethylaminomethyl)phenyl]benzamide
CID 119438964
3-bromo-N-[2-(ethylaminomethyl)phenyl]-4-methylbenzamide
CID 81459743
3,5-dichloro-N-[2-(ethylaminomethyl)phenyl]benzamide
CID 43601335
N-[2-(ethylaminomethyl)phenyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103805548
1-N-(2,2-dimethylpropyl)-4-N-[2-(ethylaminomethyl)phenyl]benzene-1,4-dicarboxamide
CID 119440330
N-[2-(ethylaminomethyl)phenyl]-4-methylsulfanylbenzamide
CID 79213773
N-[2-(ethylaminomethyl)phenyl]-3,5-dimethoxybenzamide
CID 119438730
3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide
CID 82778769

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide (CID 119440638) is 4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide is CCNCc1ccccc1NC(=O)c1ccc(CC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide?
The InChIKey is ZIFFAVDYQYTWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-13-9-10-14(11-17(13)21(23)24)18(22)20-16-8-6-5-7-15(16)12-19-4-2/h5-11,19H,3-4,12H2,1-2H3,(H,20,22).
What are the key properties of 4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide?
4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide has a molecular weight of 327.38 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 119440638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).