N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide

C18H20N2O5 — CID 17329397

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC
InChIInChI=1S/C18H20N2O5/c1-11-14(6-5-7-15(11)20(22)23)18(21)19-12(2)13-8-9-16(24-3)17(10-13)25-4/h5-10,12H,1-4H3,(H,19,21)
InChIKeyUWJKMOJDUDJTQW-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.41
Rot. Bonds6

About N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 17329397) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
PubChem CID17329397
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC
InChIInChI=1S/C18H20N2O5/c1-11-14(6-5-7-15(11)20(22)23)18(21)19-12(2)13-8-9-16(24-3)17(10-13)25-4/h5-10,12H,1-4H3,(H,19,21)
InChIKeyUWJKMOJDUDJTQW-UHFFFAOYSA-N
XLogP3.41
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.41
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-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
CID 43886215
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
3-(benzenesulfonamido)-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 43875279
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-4-methylbenzamide
CID 134059754
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,6-difluorobenzamide
CID 42563500

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide (CID 17329397) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide is COc1ccc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is UWJKMOJDUDJTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11-14(6-5-7-15(11)20(22)23)18(21)19-12(2)13-8-9-16(24-3)17(10-13)25-4/h5-10,12H,1-4H3,(H,19,21).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 344.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 17329397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).