3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea

C12H23N3O2 — CID 115574208

IUPAC3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESCCCCNC(=O)N(C)CC(=O)N1CCCC1
InChIInChI=1S/C12H23N3O2/c1-3-4-7-13-12(17)14(2)10-11(16)15-8-5-6-9-15/h3-10H2,1-2H3,(H,13,17)
InChIKeyZXGKDPPUQJRMJP-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.05
Rot. Bonds5

About 3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea

3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea (PubChem CID 115574208) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea
PubChem CID115574208
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESCCCCNC(=O)N(C)CC(=O)N1CCCC1
InChIInChI=1S/C12H23N3O2/c1-3-4-7-13-12(17)14(2)10-11(16)15-8-5-6-9-15/h3-10H2,1-2H3,(H,13,17)
InChIKeyZXGKDPPUQJRMJP-UHFFFAOYSA-N
XLogP1.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 115574206
2-[methyl(pentadecylcarbamoyl)amino]acetic acid
CID 20527934
2-methyl-2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid
CID 79801349
N-butyl-2-[(3-oxo-3-piperidin-1-ylpropyl)amino]acetamide
CID 115586639
2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]-N-(2-methylpropyl)acetamide
CID 167769215
1-(azepan-1-yl)-3-(butylamino)propan-1-one
CID 109012440
N-butyl-2-[(2-oxo-2-piperidin-1-ylethyl)amino]acetamide
CID 112685302
(2S)-2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]propanoic acid
CID 78971244
2-[[butylamino-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419850
3-butyl-1-(butylcarbamoyl)-1-methylurea
CID 173294648
1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-one
CID 62044659
N-ethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide
CID 142102281

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea (CID 115574208) is 3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea is CCCCNC(=O)N(C)CC(=O)N1CCCC1.
What is the InChIKey of 3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is ZXGKDPPUQJRMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-3-4-7-13-12(17)14(2)10-11(16)15-8-5-6-9-15/h3-10H2,1-2H3,(H,13,17).
What are the key properties of 3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 241.33 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 115574208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).