2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide

C20H22FN3O4 — CID 2095738

IUPAC2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN(CCC(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O4/c1-2-23(14-20(26)22-13-15-3-7-17(21)8-4-15)12-11-19(25)16-5-9-18(10-6-16)24(27)28/h3-10H,2,11-14H2,1H3,(H,22,26)
InChIKeyYOFRAHZVMLUOQO-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.94
Rot. Bonds10

About 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide

2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 2095738) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID2095738
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN(CCC(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O4/c1-2-23(14-20(26)22-13-15-3-7-17(21)8-4-15)12-11-19(25)16-5-9-18(10-6-16)24(27)28/h3-10H,2,11-14H2,1H3,(H,22,26)
InChIKeyYOFRAHZVMLUOQO-UHFFFAOYSA-N
XLogP2.94
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 78787600
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
N-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pentanamide
CID 57099168
2-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 31371490
2-(N-ethyl-4-fluoro-2-nitroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 9113030
3-[ethyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 62052603
N-[(4-fluorophenyl)methyl]-4-oxo-4-(4-propylphenyl)butanamide
CID 9393708
2-[ethyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201362
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
2-[ethyl-[2-oxo-2-(propylcarbamoylamino)ethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27083840
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide (CID 2095738) is 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide is CCN(CCC(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is YOFRAHZVMLUOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-2-23(14-20(26)22-13-15-3-7-17(21)8-4-15)12-11-19(25)16-5-9-18(10-6-16)24(27)28/h3-10H,2,11-14H2,1H3,(H,22,26).
What are the key properties of 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 387.41 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 2095738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).