[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C23H20Cl2N2O6 — CID 34579944

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(CN(C(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)C2CC2)cc1
InChIInChI=1S/C23H20Cl2N2O6/c1-32-15-6-2-13(3-7-15)10-26(14-4-5-14)20(28)12-33-21(29)11-27-22(30)16-8-18(24)19(25)9-17(16)23(27)31/h2-3,6-9,14H,4-5,10-12H2,1H3
InChIKeyFRDLVZJRNRZPOZ-UHFFFAOYSA-N
MW491.33 g/mol
LogP3.33
Rot. Bonds8

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 34579944) has the molecular formula C23H20Cl2N2O6 and a molecular weight of 491.33 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID34579944
Molecular FormulaC23H20Cl2N2O6
Molecular Weight491.33 g/mol
Exact Mass490.07
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(CN(C(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)C2CC2)cc1
InChIInChI=1S/C23H20Cl2N2O6/c1-32-15-6-2-13(3-7-15)10-26(14-4-5-14)20(28)12-33-21(29)11-27-22(30)16-8-18(24)19(25)9-17(16)23(27)31/h2-3,6-9,14H,4-5,10-12H2,1H3
InChIKeyFRDLVZJRNRZPOZ-UHFFFAOYSA-N
XLogP3.33
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 40698469
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 55401551
[2-(dimethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630702
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18201249
2-(2-chlorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 78811041
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 34930757
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 55401274
2-(4-bromo-2-chlorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 46828930
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 46613597
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18201195
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193919
2-tert-butylsulfanyl-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 134052775

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 34579944) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is COc1ccc(CN(C(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is FRDLVZJRNRZPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O6/c1-32-15-6-2-13(3-7-15)10-26(14-4-5-14)20(28)12-33-21(29)11-27-22(30)16-8-18(24)19(25)9-17(16)23(27)31/h2-3,6-9,14H,4-5,10-12H2,1H3.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 491.33 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 34579944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).