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

C29H36N4O4 — CID 171561212

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea
SMILESCCCC(CC)Cc1cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ccc1C
InChIInChI=1S/C29H36N4O4/c1-4-6-19(5-2)13-21-15-23(9-7-18(21)3)31-29(37)30-16-20-8-10-24-22(14-20)17-33(28(24)36)25-11-12-26(34)32-27(25)35/h7-10,14-15,19,25H,4-6,11-13,16-17H2,1-3H3,(H2,30,31,37)(H,32,34,35)
InChIKeyXRSGDHAGTCPXMO-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.45
Rot. Bonds9

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

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea (PubChem CID 171561212) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea
PubChem CID171561212
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea
SMILESCCCC(CC)Cc1cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ccc1C
InChIInChI=1S/C29H36N4O4/c1-4-6-19(5-2)13-21-15-23(9-7-18(21)3)31-29(37)30-16-20-8-10-24-22(14-20)17-33(28(24)36)25-11-12-26(34)32-27(25)35/h7-10,14-15,19,25H,4-6,11-13,16-17H2,1-3H3,(H2,30,31,37)(H,32,34,35)
InChIKeyXRSGDHAGTCPXMO-UHFFFAOYSA-N
XLogP4.45
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.45
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-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
CID 46198553
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
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
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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(3-methoxy-5-propan-2-ylphenyl)urea
CID 172547328
3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727412
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 70944165
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea (CID 171561212) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea is CCCC(CC)Cc1cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ccc1C.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea?
The InChIKey is XRSGDHAGTCPXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-4-6-19(5-2)13-21-15-23(9-7-18(21)3)31-29(37)30-16-20-8-10-24-22(14-20)17-33(28(24)36)25-11-12-26(34)32-27(25)35/h7-10,14-15,19,25H,4-6,11-13,16-17H2,1-3H3,(H2,30,31,37)(H,32,34,35).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea has a molecular weight of 504.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea is sourced from PubChem (CID 171561212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).