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

C18H20N2O3 — CID 94843369

IUPACN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1ccc([C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C18H20N2O3/c1-11-8-9-15(10-12(11)2)14(4)19-18(21)16-6-5-7-17(13(16)3)20(22)23/h5-10,14H,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyLYJYULYQNVNLFD-AWEZNQCLSA-N
MW312.37 g/mol
LogP4.01
Rot. Bonds4

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

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 94843369) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
PubChem CID94843369
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1ccc([C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C18H20N2O3/c1-11-8-9-15(10-12(11)2)14(4)19-18(21)16-6-5-7-17(13(16)3)20(22)23/h5-10,14H,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyLYJYULYQNVNLFD-AWEZNQCLSA-N
XLogP4.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 17329397
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60556544
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
N-[1-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 133230643
2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716396

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide (CID 94843369) is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide is Cc1ccc([C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2C)cc1C.
What is the InChIKey of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is LYJYULYQNVNLFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-8-9-15(10-12(11)2)14(4)19-18(21)16-6-5-7-17(13(16)3)20(22)23/h5-10,14H,1-4H3,(H,19,21)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide?
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 312.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 94843369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).