[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C18H13Cl2N3O5 — CID 3913836

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N3O5/c19-10-7-13(20)16(21-8-10)22-14(24)9-28-15(25)5-6-23-17(26)11-3-1-2-4-12(11)18(23)27/h1-4,7-8H,5-6,9H2,(H,21,22,24)
InChIKeyOKULEZKCQJINOP-UHFFFAOYSA-N
MW422.22 g/mol
LogP2.56
Rot. Bonds6

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3913836) has the molecular formula C18H13Cl2N3O5 and a molecular weight of 422.22 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3913836
Molecular FormulaC18H13Cl2N3O5
Molecular Weight422.22 g/mol
Exact Mass421.02
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N3O5/c19-10-7-13(20)16(21-8-10)22-14(24)9-28-15(25)5-6-23-17(26)11-3-1-2-4-12(11)18(23)27/h1-4,7-8H,5-6,9H2,(H,21,22,24)
InChIKeyOKULEZKCQJINOP-UHFFFAOYSA-N
XLogP2.56
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(phenylcarbamoylamino)propanoate
CID 7805358
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2373568
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2377635
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3343843
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527877
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148014
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2114618
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815659
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 3453907
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2386397
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 29219410
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 3913836) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is OKULEZKCQJINOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O5/c19-10-7-13(20)16(21-8-10)22-14(24)9-28-15(25)5-6-23-17(26)11-3-1-2-4-12(11)18(23)27/h1-4,7-8H,5-6,9H2,(H,21,22,24).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 422.22 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3913836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).