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

C20H22N2O4 — CID 1291349

IUPAC3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)15-8-5-14(6-9-15)7-12-19(23)21-17-13-16(22(24)25)10-11-18(17)26-4/h5-13H,1-4H3,(H,21,23)
InChIKeyWGUSCVJBHWXHBM-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.55
Rot. Bonds5

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

3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide (PubChem CID 1291349) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
PubChem CID1291349
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)15-8-5-14(6-9-15)7-12-19(23)21-17-13-16(22(24)25)10-11-18(17)26-4/h5-13H,1-4H3,(H,21,23)
InChIKeyWGUSCVJBHWXHBM-UHFFFAOYSA-N
XLogP4.55
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 805453
N-(2-methoxy-5-nitrophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191358
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
(E)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6043889
(E)-3-(2-bromophenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 46809317
3-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1178404
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 51161619
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 76860578
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76861901

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide (CID 1291349) is 3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The InChIKey is WGUSCVJBHWXHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(2,3)15-8-5-14(6-9-15)7-12-19(23)21-17-13-16(22(24)25)10-11-18(17)26-4/h5-13H,1-4H3,(H,21,23).
What are the key properties of 3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide has a molecular weight of 354.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1291349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).