[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C20H22Cl2N2O5 — CID 35776839

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)NC1CCCCCCC1
InChIInChI=1S/C20H22Cl2N2O5/c21-15-8-13-14(9-16(15)22)20(28)24(19(13)27)10-18(26)29-11-17(25)23-12-6-4-2-1-3-5-7-12/h8-9,12H,1-7,10-11H2,(H,23,25)
InChIKeyOWPTUYJYSMHMFR-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.36
Rot. Bonds5

About [2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 35776839) has the molecular formula C20H22Cl2N2O5 and a molecular weight of 441.31 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID35776839
Molecular FormulaC20H22Cl2N2O5
Molecular Weight441.31 g/mol
Exact Mass440.09
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)NC1CCCCCCC1
InChIInChI=1S/C20H22Cl2N2O5/c21-15-8-13-14(9-16(15)22)20(28)24(19(13)27)10-18(26)29-11-17(25)23-12-6-4-2-1-3-5-7-12/h8-9,12H,1-7,10-11H2,(H,23,25)
InChIKeyOWPTUYJYSMHMFR-UHFFFAOYSA-N
XLogP3.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.36
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

N-cyclohexyl-3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide
CID 9172413
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906852
N-(cyclopentylcarbamoyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 2708398
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23825650
[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98362648
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-cyclohexylacetamide
CID 113201443
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630705
N-(cyclopentylmethyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 39211611
[2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 4194818
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906700
[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776828
[2-(dimethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630702

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 35776839) is [2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is OWPTUYJYSMHMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5/c21-15-8-13-14(9-16(15)22)20(28)24(19(13)27)10-18(26)29-11-17(25)23-12-6-4-2-1-3-5-7-12/h8-9,12H,1-7,10-11H2,(H,23,25).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 441.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 35776839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).