N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide

C20H17F2N3O4 — CID 108571861

IUPACN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide
SMILESCC(C(=O)NCCNC(=O)c1ccc(F)cc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17F2N3O4/c1-11(25-19(28)13-4-2-3-5-14(13)20(25)29)17(26)23-8-9-24-18(27)15-7-6-12(21)10-16(15)22/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H,24,27)
InChIKeyOEOQHEAPNRLBLQ-UHFFFAOYSA-N
MW401.37 g/mol
LogP1.50
Rot. Bonds6

About N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide

N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide (PubChem CID 108571861) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide
PubChem CID108571861
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC NameN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide
SMILESCC(C(=O)NCCNC(=O)c1ccc(F)cc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17F2N3O4/c1-11(25-19(28)13-4-2-3-5-14(13)20(25)29)17(26)23-8-9-24-18(27)15-7-6-12(21)10-16(15)22/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H,24,27)
InChIKeyOEOQHEAPNRLBLQ-UHFFFAOYSA-N
XLogP1.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.50
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

2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide
CID 108540343
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 8003176
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108540330
4-(dimethylamino)-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 108540337
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methoxybenzamide
CID 108539201
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
N-(3-bromobutyl)-2,4-difluorobenzamide
CID 114312638
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 19165323
N-(5-amino-4-methylpentyl)-2,4-difluorobenzamide
CID 106152842
N-[2-[2-(4-chlorophenoxy)propanoylamino]ethyl]-2,4-difluorobenzamide
CID 108572727
2,4-difluoro-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108573742
2-(1,3-dioxoisoindol-2-yl)-N-(2-naphthalen-1-ylethyl)propanamide
CID 2920554

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide?
The IUPAC name of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide (CID 108571861) is N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide is CC(C(=O)NCCNC(=O)c1ccc(F)cc1F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide?
The InChIKey is OEOQHEAPNRLBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-11(25-19(28)13-4-2-3-5-14(13)20(25)29)17(26)23-8-9-24-18(27)15-7-6-12(21)10-16(15)22/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide?
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide has a molecular weight of 401.37 g/mol, XLogP of 1.50, 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-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide is sourced from PubChem (CID 108571861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).