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Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate

C24H27N3O6 — CID 77297901

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(COC(=O)Cc2ccc(N)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C24H27N3O6/c1-5-32-23(31)24(18-9-7-6-8-16(18)22(30)27(24)4)14-33-20(28)13-15-10-11-19(25)17(12-15)21(29)26(2)3/h6-12H,5,13-14,25H2,1-4H3
InChIKeyYIZQOJZEBDMHES-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.60
Rot. Bonds7

About Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate

Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (PubChem CID 77297901) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.

Molecular Properties

Compound NameEthyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
PubChem CID77297901
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Nameethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(COC(=O)Cc2ccc(N)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C24H27N3O6/c1-5-32-23(31)24(18-9-7-6-8-16(18)22(30)27(24)4)14-33-20(28)13-15-10-11-19(25)17(12-15)21(29)26(2)3/h6-12H,5,13-14,25H2,1-4H3
InChIKeyYIZQOJZEBDMHES-UHFFFAOYSA-N
XLogP1.60
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The IUPAC name of Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (CID 77297901) is ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The canonical SMILES for Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is CCOC(=O)C1(COC(=O)Cc2ccc(N)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C.
What is the InChIKey of Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The InChIKey is YIZQOJZEBDMHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-5-32-23(31)24(18-9-7-6-8-16(18)22(30)27(24)4)14-33-20(28)13-15-10-11-19(25)17(12-15)21(29)26(2)3/h6-12H,5,13-14,25H2,1-4H3.
What are the key properties of Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 77297901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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