3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide

C22H22FN3O4 — CID 8960643

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22FN3O4/c1-2-25(14-19(27)24-13-15-7-9-16(23)10-8-15)20(28)11-12-26-21(29)17-5-3-4-6-18(17)22(26)30/h3-10H,2,11-14H2,1H3,(H,24,27)
InChIKeyCSHMKJHRFAGWJC-UHFFFAOYSA-N
MW411.43 g/mol
LogP1.98
Rot. Bonds8

About 3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide

3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide (PubChem CID 8960643) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
PubChem CID8960643
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22FN3O4/c1-2-25(14-19(27)24-13-15-7-9-16(23)10-8-15)20(28)11-12-26-21(29)17-5-3-4-6-18(17)22(26)30/h3-10H,2,11-14H2,1H3,(H,24,27)
InChIKeyCSHMKJHRFAGWJC-UHFFFAOYSA-N
XLogP1.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 26266085
N-[3-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 27821642
2-[ethyl-[2-(N-ethylanilino)acetyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 55437782
4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
CID 8960886
2-(4-bromophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 27821749
2-(4-aminophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 119680664
2-[ethyl-[2-(2-phenylphenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 2438719
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-(5-phenylfuran-2-yl)propanamide
CID 18113039
2-(3,4-dimethylphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 8960641
2-[ethyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 26266195
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 2712696
3-(4-chlorophenyl)sulfanyl-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
CID 26266197

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide (CID 8960643) is 3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide?
The InChIKey is CSHMKJHRFAGWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-2-25(14-19(27)24-13-15-7-9-16(23)10-8-15)20(28)11-12-26-21(29)17-5-3-4-6-18(17)22(26)30/h3-10H,2,11-14H2,1H3,(H,24,27).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide has a molecular weight of 411.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide is sourced from PubChem (CID 8960643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).