3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide

C21H21N3O — CID 68870920

IUPAC3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide
SMILESCC(C)(C)c1ccc(C=CC(=O)Nc2ccc3nccnc3c2)cc1
InChIInChI=1S/C21H21N3O/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(25)24-17-9-10-18-19(14-17)23-13-12-22-18/h4-14H,1-3H3,(H,24,25)
InChIKeyVHAXLKCWSVBCSH-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.58
Rot. Bonds3

About 3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide

3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide (PubChem CID 68870920) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide
PubChem CID68870920
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide
SMILESCC(C)(C)c1ccc(C=CC(=O)Nc2ccc3nccnc3c2)cc1
InChIInChI=1S/C21H21N3O/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(25)24-17-9-10-18-19(14-17)23-13-12-22-18/h4-14H,1-3H3,(H,24,25)
InChIKeyVHAXLKCWSVBCSH-UHFFFAOYSA-N
XLogP4.58
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 39399792
3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
(E)-3-(4-tert-butylphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 6273647
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318
(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
(E)-3-(4-methylphenyl)-N-quinolin-6-ylprop-2-enamide
CID 55731322
5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-2-chloro-N-methylbenzamide
CID 52666266
(E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 6139845
(E)-3-(4-tert-butylphenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 6146604
3-(4-tert-butylphenyl)-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 3700792
3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 5015585

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide (CID 68870920) is 3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide is CC(C)(C)c1ccc(C=CC(=O)Nc2ccc3nccnc3c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide?
The InChIKey is VHAXLKCWSVBCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(25)24-17-9-10-18-19(14-17)23-13-12-22-18/h4-14H,1-3H3,(H,24,25).
What are the key properties of 3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide?
3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide has a molecular weight of 331.42 g/mol, XLogP of 4.58, 3 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-quinoxalin-6-ylprop-2-enamide is sourced from PubChem (CID 68870920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).