[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C22H28N2O5 — CID 55305816

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCC(=O)NCC1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H28N2O5/c1-14(2)19(24-20(26)16-10-6-7-11-17(16)21(24)27)22(28)29-13-18(25)23-12-15-8-4-3-5-9-15/h6-7,10-11,14-15,19H,3-5,8-9,12-13H2,1-2H3,(H,23,25)
InChIKeyQZOJUACLSNJBLQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.55
Rot. Bonds7

About [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 55305816) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID55305816
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCC(=O)NCC1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H28N2O5/c1-14(2)19(24-20(26)16-10-6-7-11-17(16)21(24)27)22(28)29-13-18(25)23-12-15-8-4-3-5-9-15/h6-7,10-11,14-15,19H,3-5,8-9,12-13H2,1-2H3,(H,23,25)
InChIKeyQZOJUACLSNJBLQ-UHFFFAOYSA-N
XLogP2.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 55305816) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)C(C(=O)OCC(=O)NCC1CCCCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is QZOJUACLSNJBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14(2)19(24-20(26)16-10-6-7-11-17(16)21(24)27)22(28)29-13-18(25)23-12-15-8-4-3-5-9-15/h6-7,10-11,14-15,19H,3-5,8-9,12-13H2,1-2H3,(H,23,25).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 400.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 55305816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).