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

C21H25ClN2O2 — CID 113126459

IUPAC3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(Cl)cc1)c1ccccc1C(C)(C)C
InChIInChI=1S/C21H25ClN2O2/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)
InChIKeyBKLUHLFHVYEGJO-UHFFFAOYSA-N
MW372.90 g/mol
LogP5.02
Rot. Bonds5

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

3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide (PubChem CID 113126459) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide
PubChem CID113126459
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(Cl)cc1)c1ccccc1C(C)(C)C
InChIInChI=1S/C21H25ClN2O2/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)
InChIKeyBKLUHLFHVYEGJO-UHFFFAOYSA-N
XLogP5.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.02
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-fluorophenyl)propanamide
CID 113126456
3-(N-acetyl-2-tert-butylanilino)-N-(3,5-dimethylphenyl)propanamide
CID 113126443
3-(N-acetyl-5-chloro-2-methylanilino)-N-(4-tert-butylphenyl)propanamide
CID 113127750
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-2,6-dimethylanilino)-N-(4-chlorophenyl)propanamide
CID 113124917
3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide
CID 113126424
3-(N-acetyl-2-methylanilino)-N-(4-methylphenyl)propanamide
CID 113123621
3-(N-acetyl-2-methylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113123651
N-(4-acetamidophenyl)-3-(N-acetyl-5-chloro-2-methylanilino)propanamide
CID 113127781
3-(N-acetyl-2-propan-2-yloxyanilino)-N-(4-tert-butylphenyl)propanamide
CID 113129770

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide?
The IUPAC name of 3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide (CID 113126459) is 3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(Cl)cc1)c1ccccc1C(C)(C)C.
What is the InChIKey of 3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide?
The InChIKey is BKLUHLFHVYEGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/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-chlorophenyl)propanamide?
3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide has a molecular weight of 372.90 g/mol, XLogP of 5.02, 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-chlorophenyl)propanamide is sourced from PubChem (CID 113126459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).