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

C17H23N5O3 — CID 108874901

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCN1CCNCC1)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H23N5O3/c23-15-13-3-1-2-4-14(13)16(24)22(15)12-8-20-17(25)19-7-11-21-9-5-18-6-10-21/h1-4,18H,5-12H2,(H2,19,20,25)
InChIKeyXEQGXOKBBYJLGN-UHFFFAOYSA-N
MW345.40 g/mol
LogP-0.51
Rot. Bonds6

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

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 108874901) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
PubChem CID108874901
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCN1CCNCC1)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H23N5O3/c23-15-13-3-1-2-4-14(13)16(24)22(15)12-8-20-17(25)19-7-11-21-9-5-18-6-10-21/h1-4,18H,5-12H2,(H2,19,20,25)
InChIKeyXEQGXOKBBYJLGN-UHFFFAOYSA-N
XLogP-0.51
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.51
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-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108889439
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108874898
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108874905
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108890183
1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874830
1-[(2-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897157
1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897872
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108889443
1-[(4-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108899068
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea
CID 108872533
2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119446180
1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea (CID 108874901) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea is O=C(NCCN1CCNCC1)NCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is XEQGXOKBBYJLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c23-15-13-3-1-2-4-14(13)16(24)22(15)12-8-20-17(25)19-7-11-21-9-5-18-6-10-21/h1-4,18H,5-12H2,(H2,19,20,25).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 345.40 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 108874901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).