3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide

C21H26F3N3O — CID 109040830

IUPAC3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCN(CC)c1ccc(NCCC(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C21H26F3N3O/c1-4-27(5-2)18-10-11-19(15(3)14-18)25-13-12-20(28)26-17-8-6-16(7-9-17)21(22,23)24/h6-11,14,25H,4-5,12-13H2,1-3H3,(H,26,28)
InChIKeyMTGFBRVXMGVXKF-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.30
Rot. Bonds8

About 3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide

3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 109040830) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID109040830
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCN(CC)c1ccc(NCCC(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C21H26F3N3O/c1-4-27(5-2)18-10-11-19(15(3)14-18)25-13-12-20(28)26-17-8-6-16(7-9-17)21(22,23)24/h6-11,14,25H,4-5,12-13H2,1-3H3,(H,26,28)
InChIKeyMTGFBRVXMGVXKF-UHFFFAOYSA-N
XLogP5.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.30
H-Bond Donors ≤ 52
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

N-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylanilino]propanamide
CID 109038169
N-tert-butyl-3-[4-(diethylamino)-2-methylanilino]propanamide
CID 109031413
3-[4-(diethylamino)-2-methylanilino]-N-(2,3-dimethylphenyl)propanamide
CID 109036004
methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate
CID 109041546
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-(4-chloro-2-methylphenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109038512
N-[4-(diethylamino)-2-methylphenyl]-3-(3-fluoroanilino)propanamide
CID 109042083
3-(3-acetamidoanilino)-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 109041180
N-[4-(diethylamino)phenyl]-3-(2-fluoroanilino)propanamide
CID 109037588
N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyanilino)propanamide
CID 109039466
N-[4-(diethylamino)phenyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 109009742
3-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)propanamide
CID 109041734

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 109040830) is 3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide is CCN(CC)c1ccc(NCCC(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of 3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MTGFBRVXMGVXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-4-27(5-2)18-10-11-19(15(3)14-18)25-13-12-20(28)26-17-8-6-16(7-9-17)21(22,23)24/h6-11,14,25H,4-5,12-13H2,1-3H3,(H,26,28).
What are the key properties of 3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide?
3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 393.45 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 109040830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).