N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide

C20H18FN3O4 — CID 108540746

IUPACN-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NCCNC(=O)c1cccc(F)c1
InChIInChI=1S/C20H18FN3O4/c21-14-5-3-4-13(12-14)18(26)23-10-9-22-17(25)8-11-24-19(27)15-6-1-2-7-16(15)20(24)28/h1-7,12H,8-11H2,(H,22,25)(H,23,26)
InChIKeyIZMVSZVZPUZBRC-UHFFFAOYSA-N
MW383.38 g/mol
LogP1.36
Rot. Bonds7

About N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide

N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide (PubChem CID 108540746) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide
PubChem CID108540746
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC NameN-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NCCNC(=O)c1cccc(F)c1
InChIInChI=1S/C20H18FN3O4/c21-14-5-3-4-13(12-14)18(26)23-10-9-22-17(25)8-11-24-19(27)15-6-1-2-7-16(15)20(24)28/h1-7,12H,8-11H2,(H,22,25)(H,23,26)
InChIKeyIZMVSZVZPUZBRC-UHFFFAOYSA-N
XLogP1.36
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide
CID 108542677
3-(1,3-dioxoisoindol-2-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 8636592
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 2712696
N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,6-dimethoxybenzamide
CID 108538742
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-N-methylbenzamide
CID 46593452
3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
CID 56842591
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]pyridine-4-carboxamide
CID 108542672
N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide
CID 108538484
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
CID 108767672
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174
3-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylsulfonylamino)ethyl]propanamide
CID 108572140
3-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)propanamide
CID 110417982

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide (CID 108540746) is N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide is O=C(CCN1C(=O)c2ccccc2C1=O)NCCNC(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide?
The InChIKey is IZMVSZVZPUZBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c21-14-5-3-4-13(12-14)18(26)23-10-9-22-17(25)8-11-24-19(27)15-6-1-2-7-16(15)20(24)28/h1-7,12H,8-11H2,(H,22,25)(H,23,26).
What are the key properties of N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide?
N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide has a molecular weight of 383.38 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 108540746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).