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

C21H21N3O4 — CID 108537941

IUPACN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-13-7-9-15(10-8-13)19(26)23-12-11-22-18(25)14(2)24-20(27)16-5-3-4-6-17(16)21(24)28/h3-10,14H,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyMVQWCQMFNRJVTF-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.53
Rot. Bonds6

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

N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide (PubChem CID 108537941) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
PubChem CID108537941
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-13-7-9-15(10-8-13)19(26)23-12-11-22-18(25)14(2)24-20(27)16-5-3-4-6-17(16)21(24)28/h3-10,14H,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyMVQWCQMFNRJVTF-UHFFFAOYSA-N
XLogP1.53
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.53
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

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]-1,3-benzodioxole-5-carboxamide
CID 108540330
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methoxybenzamide
CID 108539201
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51417174
N-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-4-methylbenzamide
CID 108537946
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 19165323
2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide
CID 108540343
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide
CID 108571861
N-[2-(2-chloropropanoylamino)ethyl]-4-methylbenzamide
CID 54880790
2-(1,3-dioxoisoindol-2-yl)-N-(2-naphthalen-1-ylethyl)propanamide
CID 2920554
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]propanamide
CID 108540316

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide (CID 108537941) is N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide?
The InChIKey is MVQWCQMFNRJVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-7-9-15(10-8-13)19(26)23-12-11-22-18(25)14(2)24-20(27)16-5-3-4-6-17(16)21(24)28/h3-10,14H,11-12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide?
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide has a molecular weight of 379.42 g/mol, XLogP of 1.53, 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]-4-methylbenzamide is sourced from PubChem (CID 108537941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).