3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide

C20H24N2O7 — CID 55588364

IUPAC3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide
SMILESCOc1ccccc1C(C)N(C)C(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O7/c1-12(13-9-7-8-10-15(13)26-3)21(2)20(23)14-11-16(27-4)18(28-5)19(29-6)17(14)22(24)25/h7-12H,1-6H3
InChIKeyWYGOTVRHIKCVDG-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.46
Rot. Bonds8

About 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide

3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide (PubChem CID 55588364) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide
PubChem CID55588364
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide
SMILESCOc1ccccc1C(C)N(C)C(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O7/c1-12(13-9-7-8-10-15(13)26-3)21(2)20(23)14-11-16(27-4)18(28-5)19(29-6)17(14)22(24)25/h7-12H,1-6H3
InChIKeyWYGOTVRHIKCVDG-UHFFFAOYSA-N
XLogP3.46
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide
CID 32629259
N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46654013
3,4,5-trimethoxy-N-methyl-2-nitro-N-[phenyl(pyridin-2-yl)methyl]benzamide
CID 55881341
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 25489476
2-chloro-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 75806999
2,5-dimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 74627130
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
2-iodo-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 55593721
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 37007930
N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 37346399

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide (CID 55588364) is 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide is COc1ccccc1C(C)N(C)C(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide?
The InChIKey is WYGOTVRHIKCVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-12(13-9-7-8-10-15(13)26-3)21(2)20(23)14-11-16(27-4)18(28-5)19(29-6)17(14)22(24)25/h7-12H,1-6H3.
What are the key properties of 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide?
3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide has a molecular weight of 404.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 55588364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).