ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate

C23H28FN3O3 — CID 49435772

IUPACethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)Nc1ccc(N2CCCC2)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN3O3/c1-2-30-23(29)17-26(15-18-5-7-19(24)8-6-18)16-22(28)25-20-9-11-21(12-10-20)27-13-3-4-14-27/h5-12H,2-4,13-17H2,1H3,(H,25,28)
InChIKeyACGODTXKWCGRKY-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.43
Rot. Bonds9

About ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate

ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate (PubChem CID 49435772) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate
PubChem CID49435772
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)Nc1ccc(N2CCCC2)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN3O3/c1-2-30-23(29)17-26(15-18-5-7-19(24)8-6-18)16-22(28)25-20-9-11-21(12-10-20)27-13-3-4-14-27/h5-12H,2-4,13-17H2,1H3,(H,25,28)
InChIKeyACGODTXKWCGRKY-UHFFFAOYSA-N
XLogP3.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate
CID 56526071
2-[(4-cyanophenyl)methyl-propylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 55841564
2-(diethylamino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 51178920
ethyl 2-[(4-fluorophenyl)methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]acetate
CID 49435954
2-[ethyl(2-hydroxyethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 31994583
2-[(3-chlorophenyl)methyl-ethylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 52682345
2-[ethyl(2-hydroxyethyl)amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 110881174
4-[4-[[2-[cyclopentanecarbonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677240
N-(4-fluorophenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109037669
N'-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108987038
N'-benzyl-N'-ethyl-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108947396
2-[butyl(methyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 109006153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate (CID 49435772) is ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate is CCOC(=O)CN(CC(=O)Nc1ccc(N2CCCC2)cc1)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate?
The InChIKey is ACGODTXKWCGRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-2-30-23(29)17-26(15-18-5-7-19(24)8-6-18)16-22(28)25-20-9-11-21(12-10-20)27-13-3-4-14-27/h5-12H,2-4,13-17H2,1H3,(H,25,28).
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate?
ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate has a molecular weight of 413.49 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate is sourced from PubChem (CID 49435772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).