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

C14H17N3O3 — CID 19258990

IUPAC3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H17N3O3/c1-3-16(4-2)14(20)15-9-17-12(18)10-7-5-6-8-11(10)13(17)19/h5-8H,3-4,9H2,1-2H3,(H,15,20)
InChIKeyZPGHYPOEEOBHOP-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.29
Rot. Bonds4

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

3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea (PubChem CID 19258990) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea
PubChem CID19258990
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H17N3O3/c1-3-16(4-2)14(20)15-9-17-12(18)10-7-5-6-8-11(10)13(17)19/h5-8H,3-4,9H2,1-2H3,(H,15,20)
InChIKeyZPGHYPOEEOBHOP-UHFFFAOYSA-N
XLogP1.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.29
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-dipropylurea
CID 19258991
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-ethylbenzamide
CID 102234851
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-prop-2-enylacetamide
CID 84558909
4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 108568408
N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide
CID 87018280
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-phenylacetamide
CID 884073
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-ethylacetamide
CID 9017553
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,1-bis(2-methoxyethyl)urea
CID 108889531
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
CID 71756469

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea (CID 19258990) is 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea is CCN(CC)C(=O)NCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea?
The InChIKey is ZPGHYPOEEOBHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-16(4-2)14(20)15-9-17-12(18)10-7-5-6-8-11(10)13(17)19/h5-8H,3-4,9H2,1-2H3,(H,15,20).
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea?
3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea has a molecular weight of 275.31 g/mol, XLogP of 1.29, 4 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-diethylurea is sourced from PubChem (CID 19258990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).