N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide

C17H18N2O4 — CID 717977

IUPACN-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-4-12-7-5-6-11(2)16(12)18-17(20)13-8-9-15(23-3)14(10-13)19(21)22/h5-10H,4H2,1-3H3,(H,18,20)
InChIKeyVZRQNVOSKZRXFR-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.73
Rot. Bonds5

About N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide

N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide (PubChem CID 717977) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide
PubChem CID717977
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-4-12-7-5-6-11(2)16(12)18-17(20)13-8-9-15(23-3)14(10-13)19(21)22/h5-10H,4H2,1-3H3,(H,18,20)
InChIKeyVZRQNVOSKZRXFR-UHFFFAOYSA-N
XLogP3.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
CID 924495
3-chloro-N-(2-ethyl-6-methylphenyl)-4-methoxybenzamide
CID 960097
N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 27762262
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 112996997
3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
CID 45051049
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
N-(2-ethyl-6-methylphenyl)-2,4,5-trimethoxybenzamide
CID 2665532
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N-(2-ethyl-6-methylphenyl)-3,4-dihydroxybenzamide
CID 113199272
2-(4-chloro-2-nitrophenoxy)-N-(2-ethyl-6-methylphenyl)acetamide
CID 7979886

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide (CID 717977) is N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide is CCc1cccc(C)c1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide?
The InChIKey is VZRQNVOSKZRXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-4-12-7-5-6-11(2)16(12)18-17(20)13-8-9-15(23-3)14(10-13)19(21)22/h5-10H,4H2,1-3H3,(H,18,20).
What are the key properties of N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide?
N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 717977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).