N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide

C21H20FN3O4 — CID 108542677

IUPACN-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NCCNC(=O)c1cccc(F)c1
InChIInChI=1S/C21H20FN3O4/c22-15-6-3-5-14(13-15)19(27)24-11-10-23-18(26)9-4-12-25-20(28)16-7-1-2-8-17(16)21(25)29/h1-3,5-8,13H,4,9-12H2,(H,23,26)(H,24,27)
InChIKeyJIWMFIYPNBPSKH-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.75
Rot. Bonds8

About N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide

N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide (PubChem CID 108542677) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide
PubChem CID108542677
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC NameN-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NCCNC(=O)c1cccc(F)c1
InChIInChI=1S/C21H20FN3O4/c22-15-6-3-5-14(13-15)19(27)24-11-10-23-18(26)9-4-12-25-20(28)16-7-1-2-8-17(16)21(25)29/h1-3,5-8,13H,4,9-12H2,(H,23,26)(H,24,27)
InChIKeyJIWMFIYPNBPSKH-UHFFFAOYSA-N
XLogP1.75
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.75
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-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide
CID 108540746
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]pyridine-4-carboxamide
CID 108542672
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-4-methoxybenzamide
CID 108537858
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
N-[5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-2-methoxyphenyl]-3-fluorobenzamide
CID 55725621
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
3-fluoro-N-[2-[4-(4-methylphenoxy)butanoylamino]ethyl]benzamide
CID 108541666
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020
N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-fluorobenzohydrazide
CID 2598564

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide (CID 108542677) is N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide is O=C(CCCN1C(=O)c2ccccc2C1=O)NCCNC(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide?
The InChIKey is JIWMFIYPNBPSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-15-6-3-5-14(13-15)19(27)24-11-10-23-18(26)9-4-12-25-20(28)16-7-1-2-8-17(16)21(25)29/h1-3,5-8,13H,4,9-12H2,(H,23,26)(H,24,27).
What are the key properties of N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide?
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide has a molecular weight of 397.41 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 108542677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).