1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea

C17H23N3O4 — CID 108872079

IUPAC1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea
SMILESCCOCCCNC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C17H23N3O4/c1-4-24-9-5-8-18-17(23)19-12-6-7-13-14(10-12)16(22)20(11(2)3)15(13)21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,18,19,23)
InChIKeyOPOBHEZBFHWMSC-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.24
Rot. Bonds7

About 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea

1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea (PubChem CID 108872079) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea.

Molecular Properties

Compound Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea
PubChem CID108872079
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea
SMILESCCOCCCNC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C17H23N3O4/c1-4-24-9-5-8-18-17(23)19-12-6-7-13-14(10-12)16(22)20(11(2)3)15(13)21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,18,19,23)
InChIKeyOPOBHEZBFHWMSC-UHFFFAOYSA-N
XLogP2.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid
CID 108872035
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
CID 108872082
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
CID 108872137
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea
CID 108872359
1-(4-aminophenyl)-3-(3-ethoxypropyl)urea
CID 43469047
1-cyclohexyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872072
5-(3-ethoxypropylamino)-2-methylisoindole-1,3-dione
CID 65176586
2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid
CID 108872110
1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872336
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea?
The IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea (CID 108872079) is 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea.
What is the SMILES notation for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea?
The canonical SMILES for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea is CCOCCCNC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O.
What is the InChIKey of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea?
The InChIKey is OPOBHEZBFHWMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-4-24-9-5-8-18-17(23)19-12-6-7-13-14(10-12)16(22)20(11(2)3)15(13)21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea?
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea has a molecular weight of 333.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea is sourced from PubChem (CID 108872079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).