2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione

C20H18N4O3 — CID 4827047

IUPAC2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCC(C)CC(C(=O)n1nnc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N4O3/c1-12(2)11-17(20(27)24-16-10-6-5-9-15(16)21-22-24)23-18(25)13-7-3-4-8-14(13)19(23)26/h3-10,12,17H,11H2,1-2H3
InChIKeyCRRRDHXYDOKYIC-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.78
Rot. Bonds4

About 2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione

2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione (PubChem CID 4827047) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID4827047
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCC(C)CC(C(=O)n1nnc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N4O3/c1-12(2)11-17(20(27)24-16-10-6-5-9-15(16)21-22-24)23-18(25)13-7-3-4-8-14(13)19(23)26/h3-10,12,17H,11H2,1-2H3
InChIKeyCRRRDHXYDOKYIC-UHFFFAOYSA-N
XLogP2.78
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylbenzotriazole-1-carboxamide
CID 155280774
2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 72591163
2-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]isoindole-1,3-dione
CID 740431
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-4-methylpentanamide
CID 112762971
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 42901838
N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55787857
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide
CID 112767822
9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 74318420
(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 39966068

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione (CID 4827047) is 2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione is CC(C)CC(C(=O)n1nnc2ccccc21)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The InChIKey is CRRRDHXYDOKYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-12(2)11-17(20(27)24-16-10-6-5-9-15(16)21-22-24)23-18(25)13-7-3-4-8-14(13)19(23)26/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione has a molecular weight of 362.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 4827047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).