3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide

C18H20N2O3 — CID 4513664

IUPAC3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide
SMILESCc1cccc(NC(=O)C(c2ccc([N+](=O)[O-])cc2)C(C)C)c1
InChIInChI=1S/C18H20N2O3/c1-12(2)17(14-7-9-16(10-8-14)20(22)23)18(21)19-15-6-4-5-13(3)11-15/h4-12,17H,1-3H3,(H,19,21)
InChIKeyBEEJPXZKMJYYEU-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.28
Rot. Bonds5

About 3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide

3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide (PubChem CID 4513664) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide
PubChem CID4513664
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide
SMILESCc1cccc(NC(=O)C(c2ccc([N+](=O)[O-])cc2)C(C)C)c1
InChIInChI=1S/C18H20N2O3/c1-12(2)17(14-7-9-16(10-8-14)20(22)23)18(21)19-15-6-4-5-13(3)11-15/h4-12,17H,1-3H3,(H,19,21)
InChIKeyBEEJPXZKMJYYEU-UHFFFAOYSA-N
XLogP4.28
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.28
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

(2R)-N-(3-fluorophenyl)-2-(4-nitrophenyl)propanamide
CID 894565
N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide
CID 43877491
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770132
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea
CID 91084948
(2S)-3-methyl-2-(4-nitrophenyl)butanoate
CID 6953073
ethane;2-methyl-N-(3-methylphenyl)propanamide
CID 163229096
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
N-(3-methylphenyl)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16797834
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide?
The IUPAC name of 3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide (CID 4513664) is 3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide.
What is the SMILES notation for 3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide?
The canonical SMILES for 3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide is Cc1cccc(NC(=O)C(c2ccc([N+](=O)[O-])cc2)C(C)C)c1.
What is the InChIKey of 3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide?
The InChIKey is BEEJPXZKMJYYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12(2)17(14-7-9-16(10-8-14)20(22)23)18(21)19-15-6-4-5-13(3)11-15/h4-12,17H,1-3H3,(H,19,21).
What are the key properties of 3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide?
3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide has a molecular weight of 312.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide is sourced from PubChem (CID 4513664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).