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

C18H25N5O3 — CID 108889439

IUPAC1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCCN1C(=O)c2ccccc2C1=O)NCCN1CCNCC1
InChIInChI=1S/C18H25N5O3/c24-16-14-4-1-2-5-15(14)17(25)23(16)10-3-6-20-18(26)21-9-13-22-11-7-19-8-12-22/h1-2,4-5,19H,3,6-13H2,(H2,20,21,26)
InChIKeyDASSURDVZPVUNV-UHFFFAOYSA-N
MW359.43 g/mol
LogP-0.12
Rot. Bonds7

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

1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 108889439) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
PubChem CID108889439
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCCN1C(=O)c2ccccc2C1=O)NCCN1CCNCC1
InChIInChI=1S/C18H25N5O3/c24-16-14-4-1-2-5-15(14)17(25)23(16)10-3-6-20-18(26)21-9-13-22-11-7-19-8-12-22/h1-2,4-5,19H,3,6-13H2,(H2,20,21,26)
InChIKeyDASSURDVZPVUNV-UHFFFAOYSA-N
XLogP-0.12
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108890183
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108889443
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108874905
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108874898
3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide
CID 120706456
1-benzyl-3-(3-piperazin-1-ylpropyl)urea
CID 107653368
6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
CID 108889388
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-methoxyethyl)urea
CID 108889356
1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375
4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 61408408
1-[(2-chlorophenyl)methyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889363

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea (CID 108889439) is 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea is O=C(NCCCN1C(=O)c2ccccc2C1=O)NCCN1CCNCC1.
What is the InChIKey of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is DASSURDVZPVUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c24-16-14-4-1-2-5-15(14)17(25)23(16)10-3-6-20-18(26)21-9-13-22-11-7-19-8-12-22/h1-2,4-5,19H,3,6-13H2,(H2,20,21,26).
What are the key properties of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea?
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 359.43 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 108889439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).