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

C18H20N2O5 — CID 28546320

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O5/c1-4-19(12-13-8-9-16(24-2)17(10-13)25-3)18(21)14-6-5-7-15(11-14)20(22)23/h5-11H,4,12H2,1-3H3
InChIKeyIKSXIQKANFCDDK-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.27
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide (PubChem CID 28546320) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
PubChem CID28546320
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O5/c1-4-19(12-13-8-9-16(24-2)17(10-13)25-3)18(21)14-6-5-7-15(11-14)20(22)23/h5-11H,4,12H2,1-3H3
InChIKeyIKSXIQKANFCDDK-UHFFFAOYSA-N
XLogP3.27
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
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-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 42707930
N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide
CID 142891853
N-[(3,4-dimethoxyphenyl)methyl]-N-ethylthiophene-3-carboxamide
CID 78808460
3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
CID 86987291
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyrrol-1-ylbenzamide
CID 31443168
N-[(3,4-dimethoxyphenyl)methyl]-4-(dimethylsulfamoyl)-N-ethylbenzamide
CID 8820023
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide
CID 57309385
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-(methylsulfonylmethyl)benzamide
CID 28546925
1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea
CID 31682752
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(pyridin-3-ylmethoxy)benzamide
CID 55773708

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide (CID 28546320) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide?
The InChIKey is IKSXIQKANFCDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-4-19(12-13-8-9-16(24-2)17(10-13)25-3)18(21)14-6-5-7-15(11-14)20(22)23/h5-11H,4,12H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide has a molecular weight of 344.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide is sourced from PubChem (CID 28546320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).