[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C26H21N3O6 — CID 27028334

IUPAC[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1C
InChIInChI=1S/C26H21N3O6/c1-15-10-11-18(12-16(15)2)27-26(34)28-22(30)14-35-25(33)17-6-5-7-19(13-17)29-23(31)20-8-3-4-9-21(20)24(29)32/h3-13H,14H2,1-2H3,(H2,27,28,30,34)
InChIKeyIHMSWQXXMFLWHG-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.61
Rot. Bonds5

About [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 27028334) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID27028334
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1C
InChIInChI=1S/C26H21N3O6/c1-15-10-11-18(12-16(15)2)27-26(34)28-22(30)14-35-25(33)17-6-5-7-19(13-17)29-23(31)20-8-3-4-9-21(20)24(29)32/h3-13H,14H2,1-2H3,(H2,27,28,30,34)
InChIKeyIHMSWQXXMFLWHG-UHFFFAOYSA-N
XLogP3.61
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 31801651
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2436928
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465190
[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126229726
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42964807
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126230311
propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177391
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380656
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204692

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 27028334) is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is IHMSWQXXMFLWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c1-15-10-11-18(12-16(15)2)27-26(34)28-22(30)14-35-25(33)17-6-5-7-19(13-17)29-23(31)20-8-3-4-9-21(20)24(29)32/h3-13H,14H2,1-2H3,(H2,27,28,30,34).
What are the key properties of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 471.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 27028334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).