4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide

C21H22N2O2 — CID 31063301

IUPAC4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H22N2O2/c1-5-15-7-6-8-18(13-15)23-19(24)14-22-20(25)16-9-11-17(12-10-16)21(2,3)4/h1,6-13H,14H2,2-4H3,(H,22,25)(H,23,24)
InChIKeyPXUSEGACGOFESJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.33
Rot. Bonds4

About 4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide

4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide (PubChem CID 31063301) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
PubChem CID31063301
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H22N2O2/c1-5-15-7-6-8-18(13-15)23-19(24)14-22-20(25)16-9-11-17(12-10-16)21(2,3)4/h1,6-13H,14H2,2-4H3,(H,22,25)(H,23,24)
InChIKeyPXUSEGACGOFESJ-UHFFFAOYSA-N
XLogP3.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
4-tert-butyl-N-[2-(3-fluoroanilino)-2-oxoethyl]benzamide
CID 772126
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
4-tert-butyl-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 27229119
3-ethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-4-methoxybenzamide
CID 55834639
N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 51090668
4-tert-butyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]benzamide
CID 113001418
4-tert-butyl-N-[2-[3-[2-(ethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide
CID 39042630
N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924300
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
N-(3-ethynylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]acetamide
CID 55836547

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide (CID 31063301) is 4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide is C#Cc1cccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
The InChIKey is PXUSEGACGOFESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-5-15-7-6-8-18(13-15)23-19(24)14-22-20(25)16-9-11-17(12-10-16)21(2,3)4/h1,6-13H,14H2,2-4H3,(H,22,25)(H,23,24).
What are the key properties of 4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide has a molecular weight of 334.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 31063301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).