1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea

C13H23N3O3 — CID 56781493

IUPAC1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea
SMILESCC(C)(C)CNC(=O)NCCCN1C(=O)CCC1=O
InChIInChI=1S/C13H23N3O3/c1-13(2,3)9-15-12(19)14-7-4-8-16-10(17)5-6-11(16)18/h4-9H2,1-3H3,(H2,14,15,19)
InChIKeyKXOZWYUHRBNGRM-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.87
Rot. Bonds5

About 1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea

1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea (PubChem CID 56781493) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea
PubChem CID56781493
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea
SMILESCC(C)(C)CNC(=O)NCCCN1C(=O)CCC1=O
InChIInChI=1S/C13H23N3O3/c1-13(2,3)9-15-12(19)14-7-4-8-16-10(17)5-6-11(16)18/h4-9H2,1-3H3,(H2,14,15,19)
InChIKeyKXOZWYUHRBNGRM-UHFFFAOYSA-N
XLogP0.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-Methyl-3-[2-(2-oxopyrrolidin-1-yl)ethyl]urea
CID 655916
3-(2,5-dioxopyrrolidin-1-yl)-N-methylpropanamide
CID 60667762
N-(2,2-dimethylpropyl)-3-(2,5-dioxo-1-pyrrolidinyl)propanamide
CID 56738112
N-(2,5-Dioxo-1-propylpyrrolidin-3-yl)-N'-propylurea
CID 335886
1-[3-(2,5-Dioxopyrrolidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 72140529
1-[(Tert-butylamino)methyl]pyrrolidin-2-one
CID 10329742
N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-N'-ethylurea
CID 45242665
1-Methyl-3-[2-(2-oxopyrrolidin-1-yl)ethyl]urea;hydrochloride
CID 126477655
N-butyl-2-oxopyrrolidine-1-carboxamide
CID 13774384
3-(2,5-dioxopyrrolidin-1-yl)-N-propylpropanamide
CID 17034938
N-butyl-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 17034939
4-(2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide
CID 17035019

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea (CID 56781493) is 1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea is CC(C)(C)CNC(=O)NCCCN1C(=O)CCC1=O.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea?
The InChIKey is KXOZWYUHRBNGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2,3)9-15-12(19)14-7-4-8-16-10(17)5-6-11(16)18/h4-9H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea?
1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea has a molecular weight of 269.34 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propyl]urea is sourced from PubChem (CID 56781493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).