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

C18H20N2O5 — CID 51207644

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N2O5/c1-11-5-6-13(9-16(11)20(22)23)18(21)19-12(2)15-10-14(24-3)7-8-17(15)25-4/h5-10,12H,1-4H3,(H,19,21)
InChIKeyVOEHVBNGPNQRAJ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.41
Rot. Bonds6

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

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 51207644) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
PubChem CID51207644
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N2O5/c1-11-5-6-13(9-16(11)20(22)23)18(21)19-12(2)15-10-14(24-3)7-8-17(15)25-4/h5-10,12H,1-4H3,(H,19,21)
InChIKeyVOEHVBNGPNQRAJ-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-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide
CID 9478299
4-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 9477021
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 133160272
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9263243
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 22107778
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100712170
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 9199315
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide (CID 51207644) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide is COc1ccc(OC)c(C(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is VOEHVBNGPNQRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11-5-6-13(9-16(11)20(22)23)18(21)19-12(2)15-10-14(24-3)7-8-17(15)25-4/h5-10,12H,1-4H3,(H,19,21).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-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-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 51207644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).