2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide

C21H23F3N4O — CID 111723997

IUPAC2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H23F3N4O/c1-2-25-21(28-11-10-15(13-28)14-6-4-3-5-7-14)26-12-18(29)27-17-9-8-16(22)19(23)20(17)24/h3-9,15H,2,10-13H2,1H3,(H,25,26)(H,27,29)
InChIKeyWVYXPZFCRRVXER-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.50
Rot. Bonds5

About 2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111723997) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111723997
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H23F3N4O/c1-2-25-21(28-11-10-15(13-28)14-6-4-3-5-7-14)26-12-18(29)27-17-9-8-16(22)19(23)20(17)24/h3-9,15H,2,10-13H2,1H3,(H,25,26)(H,27,29)
InChIKeyWVYXPZFCRRVXER-UHFFFAOYSA-N
XLogP3.50
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111742839
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111185670
ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164086
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111133503
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-propylpropanamide
CID 111722793
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111992867
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111741699
2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 109452450
methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 111723376
N-cyclohexyl-3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 111723766

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111723997) is 2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCC(c2ccccc2)C1.
What is the InChIKey of 2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is WVYXPZFCRRVXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-2-25-21(28-11-10-15(13-28)14-6-4-3-5-7-14)26-12-18(29)27-17-9-8-16(22)19(23)20(17)24/h3-9,15H,2,10-13H2,1H3,(H,25,26)(H,27,29).
What are the key properties of 2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 404.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111723997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).