phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate

C21H21N3O5 — CID 108571775

IUPACphenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)Oc3ccccc3)cc2C1=O
InChIInChI=1S/C21H21N3O5/c1-13(2)24-19(26)16-9-8-14(12-17(16)20(24)27)18(25)22-10-11-23-21(28)29-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyJJUJNAALTDXXKZ-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.21
Rot. Bonds6

About phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate

phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate (PubChem CID 108571775) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Namephenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate
PubChem CID108571775
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namephenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)Oc3ccccc3)cc2C1=O
InChIInChI=1S/C21H21N3O5/c1-13(2)24-19(26)16-9-8-14(12-17(16)20(24)27)18(25)22-10-11-23-21(28)29-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyJJUJNAALTDXXKZ-UHFFFAOYSA-N
XLogP2.21
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540227
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108537808
N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108571800
N-[2-[(3-hydroxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540233
N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108538038
phenyl N-[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]ethyl]carbamate
CID 108571993
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540184
N-[2-(butylsulfonylamino)ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108571762
[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930771
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methoxybenzamide
CID 108539201
2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide
CID 108540451
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
CID 108537941

Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate?
The IUPAC name of phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate (CID 108571775) is phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate is CC(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)Oc3ccccc3)cc2C1=O.
What is the InChIKey of phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate?
The InChIKey is JJUJNAALTDXXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(2)24-19(26)16-9-8-14(12-17(16)20(24)27)18(25)22-10-11-23-21(28)29-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)(H,23,28).
What are the key properties of phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate?
phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate has a molecular weight of 395.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 108571775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).