N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide

C19H22N2O5 — CID 8781305

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCCOc1ccc(CCNC(=O)c2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C19H22N2O5/c1-3-25-17-9-8-14(12-18(17)26-4-2)10-11-20-19(22)15-6-5-7-16(13-15)21(23)24/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,22)
InChIKeyVXJPPYDWVRYETK-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.36
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide

N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide (PubChem CID 8781305) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide
PubChem CID8781305
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCCOc1ccc(CCNC(=O)c2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C19H22N2O5/c1-3-25-17-9-8-14(12-18(17)26-4-2)10-11-20-19(22)15-6-5-7-16(13-15)21(23)24/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,22)
InChIKeyVXJPPYDWVRYETK-UHFFFAOYSA-N
XLogP3.36
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
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-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 8781324
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
4-(aminomethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119264756
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 39971484
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839566
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76858235
N-[2-(3,4-diethoxyphenyl)ethyl]-4-sulfamoylbenzamide
CID 26851304
N-[2-(3,4-diethoxyphenyl)ethyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 46535133
N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111245923
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246360

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide (CID 8781305) is N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide is CCOc1ccc(CCNC(=O)c2cccc([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is VXJPPYDWVRYETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-3-25-17-9-8-14(12-18(17)26-4-2)10-11-20-19(22)15-6-5-7-16(13-15)21(23)24/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,22).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 358.39 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 8781305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).