N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide

C20H24FN3O4 — CID 55548401

IUPACN-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CN2C(=O)C3CCCCC3C2=O)cc1F
InChIInChI=1S/C20H24FN3O4/c1-12-6-7-13(10-16(12)21)18(26)23-9-8-22-17(25)11-24-19(27)14-4-2-3-5-15(14)20(24)28/h6-7,10,14-15H,2-5,8-9,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyXYKCGIXCSDANHL-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.16
Rot. Bonds6

About N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 55548401) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID55548401
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC NameN-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CN2C(=O)C3CCCCC3C2=O)cc1F
InChIInChI=1S/C20H24FN3O4/c1-12-6-7-13(10-16(12)21)18(26)23-9-8-22-17(25)11-24-19(27)14-4-2-3-5-15(14)20(24)28/h6-7,10,14-15H,2-5,8-9,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyXYKCGIXCSDANHL-UHFFFAOYSA-N
XLogP1.16
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.16
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-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 55545972
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 109442463
3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
CID 35350643
3-fluoro-4-methyl-N-[2-(5-pyrrolidin-1-ylpentanoylamino)ethyl]benzamide
CID 47078971
N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 33328550
N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 30863662
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide
CID 55732741
methyl 3-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-methylbenzoate
CID 7920523
3-fluoro-N-[2-(3-methoxypropanoylamino)ethyl]-4-methylbenzamide
CID 51108496

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 55548401) is N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)CN2C(=O)C3CCCCC3C2=O)cc1F.
What is the InChIKey of N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is XYKCGIXCSDANHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4/c1-12-6-7-13(10-16(12)21)18(26)23-9-8-22-17(25)11-24-19(27)14-4-2-3-5-15(14)20(24)28/h6-7,10,14-15H,2-5,8-9,11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 389.43 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 55548401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).