1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

C23H23ClN4O4 — CID 70944165

IUPAC1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESCCc1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H23ClN4O4/c1-2-14-4-5-16(24)10-18(14)26-23(32)25-11-13-3-6-17-15(9-13)12-28(22(17)31)19-7-8-20(29)27-21(19)30/h3-6,9-10,19H,2,7-8,11-12H2,1H3,(H2,25,26,32)(H,27,29,30)
InChIKeyHNEPYDHFRIEXMV-UHFFFAOYSA-N
MW454.91 g/mol
LogP2.99
Rot. Bonds5

About 1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 70944165) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID70944165
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESCCc1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H23ClN4O4/c1-2-14-4-5-16(24)10-18(14)26-23(32)25-11-13-3-6-17-15(9-13)12-28(22(17)31)19-7-8-20(29)27-21(19)30/h3-6,9-10,19H,2,7-8,11-12H2,1H3,(H2,25,26,32)(H,27,29,30)
InChIKeyHNEPYDHFRIEXMV-UHFFFAOYSA-N
XLogP2.99
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326113
1-(3-chloro-2-methylphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326115
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538830
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
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
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
6-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-indazole-3-carboxamide
CID 168880037
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166148837

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 70944165) is 1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is CCc1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The InChIKey is HNEPYDHFRIEXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-2-14-4-5-16(24)10-18(14)26-23(32)25-11-13-3-6-17-15(9-13)12-28(22(17)31)19-7-8-20(29)27-21(19)30/h3-6,9-10,19H,2,7-8,11-12H2,1H3,(H2,25,26,32)(H,27,29,30).
What are the key properties of 1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 454.91 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 70944165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).