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

C18H20N2O3 — CID 94843364

IUPACN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H20N2O3/c1-11-5-7-15(9-13(11)3)14(4)19-18(21)16-8-6-12(2)17(10-16)20(22)23/h5-10,14H,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyFYOLJOJRAXDWPS-CQSZACIVSA-N
MW312.37 g/mol
LogP4.01
Rot. Bonds4

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

N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 94843364) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
PubChem CID94843364
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H20N2O3/c1-11-5-7-15(9-13(11)3)14(4)19-18(21)16-8-6-12(2)17(10-16)20(22)23/h5-10,14H,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyFYOLJOJRAXDWPS-CQSZACIVSA-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-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
CID 26468357
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide
CID 48663876
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
3,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 94195982

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide (CID 94843364) is N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide is Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is FYOLJOJRAXDWPS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-5-7-15(9-13(11)3)14(4)19-18(21)16-8-6-12(2)17(10-16)20(22)23/h5-10,14H,1-4H3,(H,19,21)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide?
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-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-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 94843364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).