1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea

C15H19N3O3 — CID 108874830

IUPAC1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
SMILESCCC(C)NC(=O)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H19N3O3/c1-3-10(2)17-15(21)16-8-9-18-13(19)11-6-4-5-7-12(11)14(18)20/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,21)
InChIKeyXUXFZKILTFPHGU-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.38
Rot. Bonds5

About 1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea

1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea (PubChem CID 108874830) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
PubChem CID108874830
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
SMILESCCC(C)NC(=O)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H19N3O3/c1-3-10(2)17-15(21)16-8-9-18-13(19)11-6-4-5-7-12(11)14(18)20/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,21)
InChIKeyXUXFZKILTFPHGU-UHFFFAOYSA-N
XLogP1.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
CID 108889731
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
CID 108889374
1-butan-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890103
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
1-(2,6-diethylphenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874868
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108874898
1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889393
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108875100
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259078
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The IUPAC name of 1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea (CID 108874830) is 1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea is CCC(C)NC(=O)NCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The InChIKey is XUXFZKILTFPHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-10(2)17-15(21)16-8-9-18-13(19)11-6-4-5-7-12(11)14(18)20/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,21).
What are the key properties of 1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea has a molecular weight of 289.33 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea is sourced from PubChem (CID 108874830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).