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

C17H18N2O3 — CID 112762357

IUPAC4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccccc1C(C)NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3/c1-11-6-4-5-7-15(11)13(3)18-17(20)14-9-8-12(2)16(10-14)19(21)22/h4-10,13H,1-3H3,(H,18,20)
InChIKeySXNCJSJIZSCFQR-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.70
Rot. Bonds4

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

4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 112762357) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
PubChem CID112762357
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccccc1C(C)NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3/c1-11-6-4-5-7-15(11)13(3)18-17(20)14-9-8-12(2)16(10-14)19(21)22/h4-10,13H,1-3H3,(H,18,20)
InChIKeySXNCJSJIZSCFQR-UHFFFAOYSA-N
XLogP3.70
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.70
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-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 103955435
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
CID 26468357
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9150181
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585
3-hydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 60638374

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide (CID 112762357) is 4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide is Cc1ccccc1C(C)NC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is SXNCJSJIZSCFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-6-4-5-7-15(11)13(3)18-17(20)14-9-8-12(2)16(10-14)19(21)22/h4-10,13H,1-3H3,(H,18,20).
What are the key properties of 4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide?
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 298.34 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 112762357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).