1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea

C22H23N5O4 — CID 118865376

IUPAC1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCC2c3ccccc3C(=O)N2C2CCC(=O)NC2=O)cc1N
InChIInChI=1S/C22H23N5O4/c1-12-6-7-13(10-16(12)23)25-22(31)24-11-18-14-4-2-3-5-15(14)21(30)27(18)17-8-9-19(28)26-20(17)29/h2-7,10,17-18H,8-9,11,23H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKeyHBQRPFVNEHYUSK-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.70
Rot. Bonds4

About 1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea

1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea (PubChem CID 118865376) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea
PubChem CID118865376
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCC2c3ccccc3C(=O)N2C2CCC(=O)NC2=O)cc1N
InChIInChI=1S/C22H23N5O4/c1-12-6-7-13(10-16(12)23)25-22(31)24-11-18-14-4-2-3-5-15(14)21(30)27(18)17-8-9-19(28)26-20(17)29/h2-7,10,17-18H,8-9,11,23H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKeyHBQRPFVNEHYUSK-UHFFFAOYSA-N
XLogP1.70
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide
CID 166855541
3-[1-(aminomethyl)-7-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 175281806
1-(3-chloro-4-methylphenyl)-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]ethyl]urea
CID 155665320
aniline;N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
CID 159636176
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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]methyl]-3-naphthalen-1-ylurea
CID 145021910
1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea
CID 140528236
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
1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea
CID 146479979
1-(3-chloro-4-methylphenyl)-3-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]cyclohexyl]methyl]urea
CID 146666503
1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea
CID 166427163
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea
CID 58827288

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea?
The IUPAC name of 1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea (CID 118865376) is 1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea is Cc1ccc(NC(=O)NCC2c3ccccc3C(=O)N2C2CCC(=O)NC2=O)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea?
The InChIKey is HBQRPFVNEHYUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-12-6-7-13(10-16(12)23)25-22(31)24-11-18-14-4-2-3-5-15(14)21(30)27(18)17-8-9-19(28)26-20(17)29/h2-7,10,17-18H,8-9,11,23H2,1H3,(H2,24,25,31)(H,26,28,29).
What are the key properties of 1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea?
1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea has a molecular weight of 421.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]methyl]urea is sourced from PubChem (CID 118865376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).