N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide

C18H19N3O6 — CID 86978323

IUPACN-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
SMILESCCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C)c1ccc(OC)cc1
InChIInChI=1S/C18H19N3O6/c1-4-16(12-5-7-14(27-3)8-6-12)19-18(22)15-9-13(20(23)24)10-17(11(15)2)21(25)26/h5-10,16H,4H2,1-3H3,(H,19,22)
InChIKeyKEAJFWHWNAMABL-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.70
Rot. Bonds7

About N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide

N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide (PubChem CID 86978323) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
PubChem CID86978323
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC NameN-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
SMILESCCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C)c1ccc(OC)cc1
InChIInChI=1S/C18H19N3O6/c1-4-16(12-5-7-14(27-3)8-6-12)19-18(22)15-9-13(20(23)24)10-17(11(15)2)21(25)26/h5-10,16H,4H2,1-3H3,(H,19,22)
InChIKeyKEAJFWHWNAMABL-UHFFFAOYSA-N
XLogP3.70
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
CID 43886215
N-[1-(4-methoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 51187449
N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide
CID 78857037
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-methylbenzamide
CID 28979661
2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
CID 99995319
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
3-methoxy-N-[(1R)-1-(4-methoxyphenyl)propyl]naphthalene-2-carboxamide
CID 9115734
(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276
2-bromo-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 51187408
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30227302
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
N-[(1R)-1-(4-methoxyphenyl)propyl]-1,5-dimethylpyrazole-4-carboxamide
CID 97310627

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide (CID 86978323) is N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide is CCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C)c1ccc(OC)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide?
The InChIKey is KEAJFWHWNAMABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-4-16(12-5-7-14(27-3)8-6-12)19-18(22)15-9-13(20(23)24)10-17(11(15)2)21(25)26/h5-10,16H,4H2,1-3H3,(H,19,22).
What are the key properties of N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide?
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide has a molecular weight of 373.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 86978323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).