3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide

C20H22N2O3 — CID 805453

IUPAC3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22N2O3/c1-14-5-11-17(22(24)25)13-18(14)21-19(23)12-8-15-6-9-16(10-7-15)20(2,3)4/h5-13H,1-4H3,(H,21,23)
InChIKeyDDXJXKZBJGZAPS-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.85
Rot. Bonds4

About 3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide

3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide (PubChem CID 805453) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
PubChem CID805453
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22N2O3/c1-14-5-11-17(22(24)25)13-18(14)21-19(23)12-8-15-6-9-16(10-7-15)20(2,3)4/h5-13H,1-4H3,(H,21,23)
InChIKeyDDXJXKZBJGZAPS-UHFFFAOYSA-N
XLogP4.85
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 898455
(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 84553779
3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1291349
(E)-N-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26576813
3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 78783898
3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 4161099
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 51161619
N-(2-methyl-5-nitrophenyl)-3-pyridin-2-ylprop-2-enamide
CID 67494338
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide (CID 805453) is 3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The InChIKey is DDXJXKZBJGZAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-5-11-17(22(24)25)13-18(14)21-19(23)12-8-15-6-9-16(10-7-15)20(2,3)4/h5-13H,1-4H3,(H,21,23).
What are the key properties of 3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide has a molecular weight of 338.41 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 805453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).