N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide

C18H20N2O4 — CID 43886215

IUPACN-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
SMILESCCC(NC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(OC)cc1
InChIInChI=1S/C18H20N2O4/c1-4-16(13-8-10-14(24-3)11-9-13)19-18(21)15-6-5-7-17(12(15)2)20(22)23/h5-11,16H,4H2,1-3H3,(H,19,21)
InChIKeyGRHXJEDPAOMFOJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.79
Rot. Bonds6

About N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide

N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide (PubChem CID 43886215) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
PubChem CID43886215
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
SMILESCCC(NC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(OC)cc1
InChIInChI=1S/C18H20N2O4/c1-4-16(13-8-10-14(24-3)11-9-13)19-18(21)15-6-5-7-17(12(15)2)20(22)23/h5-11,16H,4H2,1-3H3,(H,19,21)
InChIKeyGRHXJEDPAOMFOJ-UHFFFAOYSA-N
XLogP3.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.79
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

2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
CID 99995319
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
CID 86978323
3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 4182076
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-methylbenzamide
CID 28979661
N-[1-(4-methoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 51187449
3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 4259118
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 45001824
2-bromo-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 51187408
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 17329397
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
N-[1-(4-methoxyphenyl)propyl]-6-methylpyridine-2-carboxamide
CID 134001680

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide (CID 43886215) is N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide is CCC(NC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(OC)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide?
The InChIKey is GRHXJEDPAOMFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-16(13-8-10-14(24-3)11-9-13)19-18(21)15-6-5-7-17(12(15)2)20(22)23/h5-11,16H,4H2,1-3H3,(H,19,21).
What are the key properties of N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide?
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide has a molecular weight of 328.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43886215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).