1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea

C25H27ClN4O5 — CID 146479979

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea
SMILESCc1ccc(NC(=O)NCCCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1Cl
InChIInChI=1S/C25H27ClN4O5/c1-15-7-8-16(13-19(15)26)28-25(34)27-11-2-3-12-35-21-6-4-5-17-18(21)14-30(24(17)33)20-9-10-22(31)29-23(20)32/h4-8,13,20H,2-3,9-12,14H2,1H3,(H2,27,28,34)(H,29,31,32)
InChIKeyDWEYDQIGSFFQQB-UHFFFAOYSA-N
MW498.97 g/mol
LogP3.39
Rot. Bonds8

About 1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea

1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea (PubChem CID 146479979) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea
PubChem CID146479979
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea
SMILESCc1ccc(NC(=O)NCCCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1Cl
InChIInChI=1S/C25H27ClN4O5/c1-15-7-8-16(13-19(15)26)28-25(34)27-11-2-3-12-35-21-6-4-5-17-18(21)14-30(24(17)33)20-9-10-22(31)29-23(20)32/h4-8,13,20H,2-3,9-12,14H2,1H3,(H2,27,28,34)(H,29,31,32)
InChIKeyDWEYDQIGSFFQQB-UHFFFAOYSA-N
XLogP3.39
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 53.39
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

5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-(4-methylphenyl)pentanamide
CID 166701161
1-(3-chloro-4-methylphenyl)-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]ethyl]urea
CID 155665320
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 135291349
3-[7-[7-(cyclohexylamino)heptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788820
1-(3-chloro-4-methylphenyl)-3-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]urea
CID 134608332
3-(7-decoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-heptoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-nonoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-octoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(3-oxo-7-undecoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 159605896
N-(4-aminobutyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
CID 121439768
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104
(2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid
CID 172692678
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea (CID 146479979) is 1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea is Cc1ccc(NC(=O)NCCCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea?
The InChIKey is DWEYDQIGSFFQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-15-7-8-16(13-19(15)26)28-25(34)27-11-2-3-12-35-21-6-4-5-17-18(21)14-30(24(17)33)20-9-10-22(31)29-23(20)32/h4-8,13,20H,2-3,9-12,14H2,1H3,(H2,27,28,34)(H,29,31,32).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea?
1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea has a molecular weight of 498.97 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea is sourced from PubChem (CID 146479979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).