1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea

C19H27N5O3 — CID 108872533

IUPAC1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)NCCN3CCNCC3)cc2C1=O
InChIInChI=1S/C19H27N5O3/c1-13(2)12-24-17(25)15-4-3-14(11-16(15)18(24)26)22-19(27)21-7-10-23-8-5-20-6-9-23/h3-4,11,13,20H,5-10,12H2,1-2H3,(H2,21,22,27)
InChIKeyFBDDSSVFYYYNBA-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.97
Rot. Bonds6

About 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea

1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 108872533) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea
PubChem CID108872533
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)NCCN3CCNCC3)cc2C1=O
InChIInChI=1S/C19H27N5O3/c1-13(2)12-24-17(25)15-4-3-14(11-16(15)18(24)26)22-19(27)21-7-10-23-8-5-20-6-9-23/h3-4,11,13,20H,5-10,12H2,1-2H3,(H2,21,22,27)
InChIKeyFBDDSSVFYYYNBA-UHFFFAOYSA-N
XLogP0.97
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
1-(2-cyanoethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872763
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119446180
1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
CID 108869242
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2-morpholin-4-ylethyl)urea
CID 108873272
methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
CID 108872730
1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872736

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea (CID 108872533) is 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea is CC(C)CN1C(=O)c2ccc(NC(=O)NCCN3CCNCC3)cc2C1=O.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is FBDDSSVFYYYNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-13(2)12-24-17(25)15-4-3-14(11-16(15)18(24)26)22-19(27)21-7-10-23-8-5-20-6-9-23/h3-4,11,13,20H,5-10,12H2,1-2H3,(H2,21,22,27).
What are the key properties of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea?
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 373.46 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 108872533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).