1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea

C17H22N4O2 — CID 42698490

IUPAC1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
SMILESCC(C)C(NC(=O)Nc1cccc(C#N)c1)C(=O)N1CCCC1
InChIInChI=1S/C17H22N4O2/c1-12(2)15(16(22)21-8-3-4-9-21)20-17(23)19-14-7-5-6-13(10-14)11-18/h5-7,10,12,15H,3-4,8-9H2,1-2H3,(H2,19,20,23)
InChIKeyFDWIOKKMJJGGRE-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.33
Rot. Bonds4

About 1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea

1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea (PubChem CID 42698490) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
PubChem CID42698490
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
SMILESCC(C)C(NC(=O)Nc1cccc(C#N)c1)C(=O)N1CCCC1
InChIInChI=1S/C17H22N4O2/c1-12(2)15(16(22)21-8-3-4-9-21)20-17(23)19-14-7-5-6-13(10-14)11-18/h5-7,10,12,15H,3-4,8-9H2,1-2H3,(H2,19,20,23)
InChIKeyFDWIOKKMJJGGRE-UHFFFAOYSA-N
XLogP2.33
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 42928067
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1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
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CID 55566978
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1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
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1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The IUPAC name of 1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea (CID 42698490) is 1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea is CC(C)C(NC(=O)Nc1cccc(C#N)c1)C(=O)N1CCCC1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The InChIKey is FDWIOKKMJJGGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(2)15(16(22)21-8-3-4-9-21)20-17(23)19-14-7-5-6-13(10-14)11-18/h5-7,10,12,15H,3-4,8-9H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea has a molecular weight of 314.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea is sourced from PubChem (CID 42698490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).