1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea

C18H21N5O5 — CID 166426847

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H21N5O5/c1-21(2)18(28)22(3)17(27)19-11-4-5-12-10(8-11)9-23(16(12)26)13-6-7-14(24)20-15(13)25/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,27)(H,20,24,25)
InChIKeyAKFXIUAMWPBSEV-UHFFFAOYSA-N
MW387.40 g/mol
LogP0.59
Rot. Bonds2

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea (PubChem CID 166426847) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea
PubChem CID166426847
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H21N5O5/c1-21(2)18(28)22(3)17(27)19-11-4-5-12-10(8-11)9-23(16(12)26)13-6-7-14(24)20-15(13)25/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,27)(H,20,24,25)
InChIKeyAKFXIUAMWPBSEV-UHFFFAOYSA-N
XLogP0.59
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperidine-1-carboxamide
CID 176766864
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
2-(4-aminocyclohexyl)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
CID 175806262
2-(dimethylamino)-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]acetamide
CID 156502027
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide
CID 171088427
3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide
CID 177188047
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-6-methoxynaphthalene-2-carboxamide
CID 166819388
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine-3-carboxamide
CID 177187974
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenoxybenzamide
CID 171088472

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea (CID 166426847) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)C(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea?
The InChIKey is AKFXIUAMWPBSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-21(2)18(28)22(3)17(27)19-11-4-5-12-10(8-11)9-23(16(12)26)13-6-7-14(24)20-15(13)25/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,27)(H,20,24,25).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea has a molecular weight of 387.40 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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]carbamoyl]-1,3,3-trimethylurea is sourced from PubChem (CID 166426847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).