3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea

C16H21N3O3 — CID 19258991

IUPAC3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)NCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H21N3O3/c1-3-9-18(10-4-2)16(22)17-11-19-14(20)12-7-5-6-8-13(12)15(19)21/h5-8H,3-4,9-11H2,1-2H3,(H,17,22)
InChIKeyQALQDLWYLLIXNY-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.07
Rot. Bonds6

About 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea

3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea (PubChem CID 19258991) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea
PubChem CID19258991
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)NCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H21N3O3/c1-3-9-18(10-4-2)16(22)17-11-19-14(20)12-7-5-6-8-13(12)15(19)21/h5-8H,3-4,9-11H2,1-2H3,(H,17,22)
InChIKeyQALQDLWYLLIXNY-UHFFFAOYSA-N
XLogP2.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea
CID 19258990
3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea
CID 66491139
3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,1-bis(2-methoxyethyl)urea
CID 108889531
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-ethylbenzamide
CID 102234851
2-[(1,3-dioxoisoindol-2-yl)methylamino]-2-methylpentanoic acid
CID 43619383
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-prop-2-enylacetamide
CID 84558909
3-(2-methyl-2-phenylpropyl)-1,1-dipropylurea
CID 113213255
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-ethylacetamide
CID 9017553
3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid
CID 60987323
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
N-[4-(dibutylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3347715

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea (CID 19258991) is 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea is CCCN(CCC)C(=O)NCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea?
The InChIKey is QALQDLWYLLIXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-9-18(10-4-2)16(22)17-11-19-14(20)12-7-5-6-8-13(12)15(19)21/h5-8H,3-4,9-11H2,1-2H3,(H,17,22).
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea?
3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea has a molecular weight of 303.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea is sourced from PubChem (CID 19258991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).