1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea

C29H28N4O4 — CID 166193661

IUPAC1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC(NC(=O)Nc5ccccc5)CC4)cc3C2=O)c1
InChIInChI=1S/C29H28N4O4/c1-18-8-9-19(2)25(16-18)33-27(35)23-11-10-20(17-24(23)28(33)36)26(34)32-14-12-22(13-15-32)31-29(37)30-21-6-4-3-5-7-21/h3-11,16-17,22H,12-15H2,1-2H3,(H2,30,31,37)
InChIKeyVCYLEEKOKMLXGY-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.53
Rot. Bonds4

About 1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea

1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea (PubChem CID 166193661) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea
PubChem CID166193661
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC(NC(=O)Nc5ccccc5)CC4)cc3C2=O)c1
InChIInChI=1S/C29H28N4O4/c1-18-8-9-19(2)25(16-18)33-27(35)23-11-10-20(17-24(23)28(33)36)26(34)32-14-12-22(13-15-32)31-29(37)30-21-6-4-3-5-7-21/h3-11,16-17,22H,12-15H2,1-2H3,(H2,30,31,37)
InChIKeyVCYLEEKOKMLXGY-UHFFFAOYSA-N
XLogP4.53
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 56504325
1-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-yl]-3-phenylurea
CID 47070929
2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112798061
2-(2,5-dimethylphenyl)-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]isoindole-1,3-dione
CID 60525374
2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione
CID 4850262
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 43014858
1-cyclopropyl-3-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]urea
CID 55883600
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 9489445
2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide
CID 55377900
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
2-methyl-N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]benzamide
CID 108557655
1-(1-benzoylpiperidin-4-yl)-3-(2,5-dimethylphenyl)thiourea
CID 94472172

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea (CID 166193661) is 1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC(NC(=O)Nc5ccccc5)CC4)cc3C2=O)c1.
What is the InChIKey of 1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea?
The InChIKey is VCYLEEKOKMLXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-18-8-9-19(2)25(16-18)33-27(35)23-11-10-20(17-24(23)28(33)36)26(34)32-14-12-22(13-15-32)31-29(37)30-21-6-4-3-5-7-21/h3-11,16-17,22H,12-15H2,1-2H3,(H2,30,31,37).
What are the key properties of 1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea?
1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea has a molecular weight of 496.57 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 166193661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).