[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C25H26N2O5 — CID 55545613

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C25H26N2O5/c1-16(22(28)26-19-7-3-2-4-8-19)32-25(31)18-13-11-17(12-14-18)15-27-23(29)20-9-5-6-10-21(20)24(27)30/h5-6,9-14,16,19H,2-4,7-8,15H2,1H3,(H,26,28)
InChIKeyMTZYUBULJTUYDV-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.48
Rot. Bonds6

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 55545613) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID55545613
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C25H26N2O5/c1-16(22(28)26-19-7-3-2-4-8-19)32-25(31)18-13-11-17(12-14-18)15-27-23(29)20-9-5-6-10-21(20)24(27)30/h5-6,9-14,16,19H,2-4,7-8,15H2,1H3,(H,26,28)
InChIKeyMTZYUBULJTUYDV-UHFFFAOYSA-N
XLogP3.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.48
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

[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7242381
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 43015464
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2635228
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18195613
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951287
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 55545613) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is CC(OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is MTZYUBULJTUYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-16(22(28)26-19-7-3-2-4-8-19)32-25(31)18-13-11-17(12-14-18)15-27-23(29)20-9-5-6-10-21(20)24(27)30/h5-6,9-14,16,19H,2-4,7-8,15H2,1H3,(H,26,28).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 434.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 55545613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).