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

C20H24N2O5 — CID 8781324

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OCC
InChIInChI=1S/C20H24N2O5/c1-4-26-18-9-6-15(13-19(18)27-5-2)10-11-21-20(23)16-7-8-17(22(24)25)14(3)12-16/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,21,23)
InChIKeyZAINZAWODVROAM-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.67
Rot. Bonds9

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

N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide (PubChem CID 8781324) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
PubChem CID8781324
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OCC
InChIInChI=1S/C20H24N2O5/c1-4-26-18-9-6-15(13-19(18)27-5-2)10-11-21-20(23)16-7-8-17(22(24)25)14(3)12-16/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,21,23)
InChIKeyZAINZAWODVROAM-UHFFFAOYSA-N
XLogP3.67
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.67
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-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide
CID 8781305
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839566
3-methyl-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 1346453
4-(aminomethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119264756
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-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 134030458
N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide
CID 1263266
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide (CID 8781324) is N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide is CCOc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is ZAINZAWODVROAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-4-26-18-9-6-15(13-19(18)27-5-2)10-11-21-20(23)16-7-8-17(22(24)25)14(3)12-16/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,21,23).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 372.42 g/mol, XLogP of 3.67, 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-methyl-4-nitrobenzamide is sourced from PubChem (CID 8781324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).