1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea

C23H23ClN4O5 — CID 176565071

IUPAC1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
SMILESCC(CO)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O5/c1-23(12-29,14-2-4-15(24)5-3-14)27-22(33)25-16-6-7-17-13(10-16)11-28(21(17)32)18-8-9-19(30)26-20(18)31/h2-7,10,18,29H,8-9,11-12H2,1H3,(H2,25,27,33)(H,26,30,31)
InChIKeyZZFVERVEHNJBOP-UHFFFAOYSA-N
MW470.91 g/mol
LogP2.13
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea

1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea (PubChem CID 176565071) has the molecular formula C23H23ClN4O5 and a molecular weight of 470.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
PubChem CID176565071
Molecular FormulaC23H23ClN4O5
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC Name1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
SMILESCC(CO)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O5/c1-23(12-29,14-2-4-15(24)5-3-14)27-22(33)25-16-6-7-17-13(10-16)11-28(21(17)32)18-8-9-19(30)26-20(18)31/h2-7,10,18,29H,8-9,11-12H2,1H3,(H2,25,27,33)(H,26,30,31)
InChIKeyZZFVERVEHNJBOP-UHFFFAOYSA-N
XLogP2.13
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea
CID 176565007
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea
CID 176565031
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea
CID 166426747
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
CID 176564968
1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166148535
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]carbamate
CID 134580304
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea?
The IUPAC name of 1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea (CID 176565071) is 1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea is CC(CO)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea?
The InChIKey is ZZFVERVEHNJBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O5/c1-23(12-29,14-2-4-15(24)5-3-14)27-22(33)25-16-6-7-17-13(10-16)11-28(21(17)32)18-8-9-19(30)26-20(18)31/h2-7,10,18,29H,8-9,11-12H2,1H3,(H2,25,27,33)(H,26,30,31).
What are the key properties of 1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea?
1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea has a molecular weight of 470.91 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea is sourced from PubChem (CID 176565071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).