3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide

C21H25FN2O2 — CID 113126456

IUPAC3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(F)cc1)c1ccccc1C(C)(C)C
InChIInChI=1S/C21H25FN2O2/c1-15(25)24(19-8-6-5-7-18(19)21(2,3)4)14-13-20(26)23-17-11-9-16(22)10-12-17/h5-12H,13-14H2,1-4H3,(H,23,26)
InChIKeyGQLSPZFZKHUKKB-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.50
Rot. Bonds5

About 3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide

3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide (PubChem CID 113126456) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide
PubChem CID113126456
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(F)cc1)c1ccccc1C(C)(C)C
InChIInChI=1S/C21H25FN2O2/c1-15(25)24(19-8-6-5-7-18(19)21(2,3)4)14-13-20(26)23-17-11-9-16(22)10-12-17/h5-12H,13-14H2,1-4H3,(H,23,26)
InChIKeyGQLSPZFZKHUKKB-UHFFFAOYSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-acetyl-2-tert-butylanilino)-N-(4-tert-butylphenyl)propanamide
CID 113126454
3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide
CID 113126459
3-(N-acetyl-2-tert-butylanilino)-N-(3,5-dimethylphenyl)propanamide
CID 113126443
3-(N-acetyl-3-chloro-2-methylanilino)-N-(4-fluorophenyl)propanamide
CID 113127603
3-(N-acetyl-2,4-difluoroanilino)-N-(2-tert-butylphenyl)propanamide
CID 113133488
3-(N-acetyl-2-tert-butylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 113126445
2-(N-acetyl-2-tert-butylanilino)-N-(4-acetylphenyl)acetamide
CID 113170515
3-(N-acetyl-2-propan-2-yloxyanilino)-N-(4-tert-butylphenyl)propanamide
CID 113129770
3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide
CID 113126424
3-(N-acetyl-2-methylanilino)-N-(4-methylphenyl)propanamide
CID 113123621
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
3-[acetyl(benzyl)amino]-N-(4-fluorophenyl)propanamide
CID 113118291

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide (CID 113126456) is 3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(F)cc1)c1ccccc1C(C)(C)C.
What is the InChIKey of 3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide?
The InChIKey is GQLSPZFZKHUKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-15(25)24(19-8-6-5-7-18(19)21(2,3)4)14-13-20(26)23-17-11-9-16(22)10-12-17/h5-12H,13-14H2,1-4H3,(H,23,26).
What are the key properties of 3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide?
3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide has a molecular weight of 356.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 113126456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).