1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea

C17H23N3O5 — CID 108872480

IUPAC1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)N(CCO)CCO)cc2C1=O
InChIInChI=1S/C17H23N3O5/c1-11(2)10-20-15(23)13-4-3-12(9-14(13)16(20)24)18-17(25)19(5-7-21)6-8-22/h3-4,9,11,21-22H,5-8,10H2,1-2H3,(H,18,25)
InChIKeyKHZLOINJRALBGQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.76
Rot. Bonds7

About 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea

1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108872480) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108872480
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)N(CCO)CCO)cc2C1=O
InChIInChI=1S/C17H23N3O5/c1-11(2)10-20-15(23)13-4-3-12(9-14(13)16(20)24)18-17(25)19(5-7-21)6-8-22/h3-4,9,11,21-22H,5-8,10H2,1-2H3,(H,18,25)
InChIKeyKHZLOINJRALBGQ-UHFFFAOYSA-N
XLogP0.76
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea
CID 108872612
1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872665
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
CID 108872468
2-fluoro-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 2232250
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872608
1-(2-cyanoethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872763
2,6-dimethyl-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxamide
CID 108872588
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872755

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108872480) is 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is CC(C)CN1C(=O)c2ccc(NC(=O)N(CCO)CCO)cc2C1=O.
What is the InChIKey of 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is KHZLOINJRALBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-11(2)10-20-15(23)13-4-3-12(9-14(13)16(20)24)18-17(25)19(5-7-21)6-8-22/h3-4,9,11,21-22H,5-8,10H2,1-2H3,(H,18,25).
What are the key properties of 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 349.39 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108872480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).