[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C33H30N2O5 — CID 126230311

IUPAC[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C33H30N2O5/c36-29(34-25-10-8-24(9-11-25)33-16-20-12-21(17-33)14-22(13-20)18-33)19-40-32(39)23-4-3-5-26(15-23)35-30(37)27-6-1-2-7-28(27)31(35)38/h1-11,15,20-22H,12-14,16-19H2,(H,34,36)
InChIKeyKNBUGJTVIJGECT-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.75
Rot. Bonds6

About [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126230311) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID126230311
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Name[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C33H30N2O5/c36-29(34-25-10-8-24(9-11-25)33-16-20-12-21(17-33)14-22(13-20)18-33)19-40-32(39)23-4-3-5-26(15-23)35-30(37)27-6-1-2-7-28(27)31(35)38/h1-11,15,20-22H,12-14,16-19H2,(H,34,36)
InChIKeyKNBUGJTVIJGECT-UHFFFAOYSA-N
XLogP5.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 126225047
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2436928
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465190
[2-(1-adamantylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204680
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42964807
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 27028334
[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126229726
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721
[2-(4-methoxyanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204695
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 28630474
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98269717

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 126230311) is [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is KNBUGJTVIJGECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O5/c36-29(34-25-10-8-24(9-11-25)33-16-20-12-21(17-33)14-22(13-20)18-33)19-40-32(39)23-4-3-5-26(15-23)35-30(37)27-6-1-2-7-28(27)31(35)38/h1-11,15,20-22H,12-14,16-19H2,(H,34,36).
What are the key properties of [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 534.61 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126230311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).