3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide

C21H25F2N3O2 — CID 113135622

IUPAC3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide
SMILESCCN(CC)c1ccc(NC(=O)CCN(C(C)=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H25F2N3O2/c1-4-25(5-2)17-8-6-16(7-9-17)24-21(28)12-13-26(15(3)27)18-10-11-19(22)20(23)14-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,28)
InChIKeyBGTYCQYCVWOQFG-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.19
Rot. Bonds8

About 3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide

3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide (PubChem CID 113135622) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide
PubChem CID113135622
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide
SMILESCCN(CC)c1ccc(NC(=O)CCN(C(C)=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H25F2N3O2/c1-4-25(5-2)17-8-6-16(7-9-17)24-21(28)12-13-26(15(3)27)18-10-11-19(22)20(23)14-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,28)
InChIKeyBGTYCQYCVWOQFG-UHFFFAOYSA-N
XLogP4.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(N-acetyl-3-chloroanilino)-N-[4-(diethylamino)phenyl]propanamide
CID 113127314
3-(N-acetyl-4-chloroanilino)-N-(3,4-difluorophenyl)propanamide
CID 113127507
3-[N-acetyl-4-(diethylamino)anilino]-N-(4-ethylphenyl)propanamide
CID 113131894
3-(N-acetyl-3,4-difluoroanilino)-N-(3-acetylphenyl)propanamide
CID 113135614
3-(N-acetyl-4-bromoanilino)-N-(3,4-difluorophenyl)propanamide
CID 113128648
3-[N-acetyl-4-(diethylamino)anilino]-N-(3,4-dimethylphenyl)propanamide
CID 113131889
3-(N-acetyl-3-fluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 113132521
3-(N-acetyl-3,4-difluoroanilino)propanoic acid
CID 28764847
3-(N-acetyl-3,4-difluoroanilino)-N-(2,6-dichlorophenyl)propanamide
CID 113135637
2-(N-acetyl-3,4-difluoroanilino)-N-(4-ethylphenyl)acetamide
CID 113181652
3-(N-acetyl-4-chloroanilino)-N-(4-ethylphenyl)propanamide
CID 113127435
3-(N-acetyl-3-chloroanilino)-N-(4-fluorophenyl)propanamide
CID 113127279

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide?
The IUPAC name of 3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide (CID 113135622) is 3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide.
What is the SMILES notation for 3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide?
The canonical SMILES for 3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide is CCN(CC)c1ccc(NC(=O)CCN(C(C)=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide?
The InChIKey is BGTYCQYCVWOQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-4-25(5-2)17-8-6-16(7-9-17)24-21(28)12-13-26(15(3)27)18-10-11-19(22)20(23)14-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,28).
What are the key properties of 3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide?
3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide has a molecular weight of 389.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide is sourced from PubChem (CID 113135622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).