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

C22H19N5O4 — CID 44538922

IUPAC1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C22H19N5O4/c23-10-13-1-4-16(5-2-13)25-22(31)24-11-14-3-6-17-15(9-14)12-27(21(17)30)18-7-8-19(28)26-20(18)29/h1-6,9,18H,7-8,11-12H2,(H2,24,25,31)(H,26,28,29)
InChIKeyBHBMWIGRSYWSDH-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.64
Rot. Bonds4

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

1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 44538922) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID44538922
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C22H19N5O4/c23-10-13-1-4-16(5-2-13)25-22(31)24-11-14-3-6-17-15(9-14)12-27(21(17)30)18-7-8-19(28)26-20(18)29/h1-6,9,18H,7-8,11-12H2,(H2,24,25,31)(H,26,28,29)
InChIKeyBHBMWIGRSYWSDH-UHFFFAOYSA-N
XLogP1.64
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CC-885
CID 24788636
1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329887
1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329894
1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 24788696
Urea,n-[4-(2,3-dihydro-1-oxo-1h-isoindol-4-yl)phenyl]-n'-phenyl-
CID 5329877
3-methyl-1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329881
N-[2-[2-(dimethylamino)ethyl]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-5-yl]-N'-(4-cyanophenyl)urea
CID 11711597
1-(2-Chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
CID 24788375
1-(3-Chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
CID 24788438
1-(4-Chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
CID 24788439
3-Oxo-2-(4-(piperidin-4-yl)phenyl)isoindoline-4-carboxamide
CID 24937702
3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(2-piperidin-3-yl-ethyl)-benzamide
CID 25056370

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 44538922) is 1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is N#Cc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The InChIKey is BHBMWIGRSYWSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c23-10-13-1-4-16(5-2-13)25-22(31)24-11-14-3-6-17-15(9-14)12-27(21(17)30)18-7-8-19(28)26-20(18)29/h1-6,9,18H,7-8,11-12H2,(H2,24,25,31)(H,26,28,29).
What are the key properties of 1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 417.43 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 44538922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).